2-[(3R)-3-(Acetylthio)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-Benzoic Acid Methyl Ester - CAS 855473-48-2
Catalog: |
BB075401 |
Product Name: |
2-[(3R)-3-(Acetylthio)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]-Benzoic Acid Methyl Ester |
CAS: |
855473-48-2 |
Synonyms: |
Methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate; (R,E)-Methyl2-(3-(acetylthio)-3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)propyl)benzoate; (R,E)-Methyl 2-(3-(acetylthio)-3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)propyl)benzoate |
IUPAC Name: | methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate |
Molecular Weight: | 516.05 |
Molecular Formula: | C30H26ClNO3S |
Canonical SMILES: | CC(=O)SC(CCC1=CC=CC=C1C(=O)OC)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3 |
InChI: | InChI=1S/C30H26ClNO3S/c1-20(33)36-29(17-13-22-7-3-4-9-27(22)30(34)35-2)24-8-5-6-21(18-24)10-15-26-16-12-23-11-14-25(31)19-28(23)32-26/h3-12,14-16,18-19,29H,13,17H2,1-2H3/b15-10+/t29-/m1/s1 |
InChI Key: | OLEVDBNQPJEHSH-BVEXFFHSSA-N |
Complexity: | 761 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 515.1321926 |
Formal Charge: | 0 |
Heavy Atom Count: | 36 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 515.1321926 |
Rotatable Bond Count: | 10 |
Topological Polar Surface Area: | 81.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 7.6 |
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