2-(2-Fluoro-4'-methoxy-[1,1'-biphenyl]-4-yl)propanal - CAS 52806-74-3
Catalog: |
BB065174 |
Product Name: |
2-(2-Fluoro-4'-methoxy-[1,1'-biphenyl]-4-yl)propanal |
CAS: |
52806-74-3 |
Synonyms: |
2-Fluoro-4'-methoxy-α-methyl-[1,1'-biphenyl]-4-acetaldehyde |
IUPAC Name: | 2-[3-fluoro-4-(4-methoxyphenyl)phenyl]propanal |
Description: | 2-(2-Fluoro-4'-methoxy-[1,1'-biphenyl]-4-yl)propanal is an intermediate in the synthesis of 4'-Hydroxy Flurbiprofen (H942440), a metabolite of Flurbiprofen (F598700), an anti-inflammatory used as an analgesic. |
Molecular Weight: | 258.29 |
Molecular Formula: | C16H15FO2 |
Canonical SMILES: | CC(C=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)OC)F |
InChI: | InChI=1S/C16H15FO2/c1-11(10-18)13-5-8-15(16(17)9-13)12-3-6-14(19-2)7-4-12/h3-11H,1-2H3 |
InChI Key: | DFLFDFXCUUXXJA-UHFFFAOYSA-N |
References: | Peretto, I., et al. J. Med. Chem., 48, 5705 (2005); Zgheib, N., et al. Brit. J. Clin. Pharmacol., 63, 477 (2007). |
Complexity: | 287 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.10560788 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.10560788 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 26.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.1 |
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