4-Methoxy-α-(4-methoxyphenyl)benzenepropanenitrile - CAS 72035-46-2
Catalog: |
BB058941 |
Product Name: |
4-Methoxy-α-(4-methoxyphenyl)benzenepropanenitrile |
CAS: |
72035-46-2 |
Synonyms: |
NSC 247874NSC 295764 |
IUPAC Name: | 2,3-bis(4-methoxyphenyl)propanenitrile |
Description: | 4-Methoxy-α-(4-methoxyphenyl)benzenepropanenitrile is an intermediate in the synthesis of 2,3-Bis(4-hydroxyphenyl)propionitrile (B447370), which is an estrogen receptor β and α specific with pro- and anti-nociceptive actions in mice. |
Molecular Weight: | 267.32 |
Molecular Formula: | C17H17NO2 |
Canonical SMILES: | COC1=CC=C(C=C1)CC(C#N)C2=CC=C(C=C2)OC |
InChI: | InChI=1S/C17H17NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-10,15H,11H2,1-2H3 |
InChI Key: | WXTLYNYQEYBSHU-UHFFFAOYSA-N |
References: | Coulombe, M. et al. Neurosci., 184, 172 (2011). |
GHS Hazard Statement: | H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3509583-A1 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
US-2019192476-A1 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
WO-2018049094-A1 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
US-10980767-B2 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
EP-3509583-B1 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
US-2021196667-A1 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
EP-3939581-A1 | Estrogen receptor ligands, compositions and methods related thereto | 20160909 |
KR-20050096063-A | Novel acryl derivative having strong inhibiting activity against sortase enzyme and the pharmaceutical composition comprising the same | 20040329 |
JP-H06321885-A | Optically active compound having cyano group | 19930512 |
US-3123615-A | Oxyphenyl | |
PMID | Publication Date | Title | Journal |
15115384 | 20040506 | Discovery of diarylacrylonitriles as a novel series of small molecule sortase A inhibitors | Journal of medicinal chemistry |
Complexity: | 319 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 267.125928785 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 267.125928785 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 42.2Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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