3-(4-chlorophenyl)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 205226
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C22H20ClNO6/c1-12-9-20(26)30-21-13(2)18(8-7-16(12)21)29-11-19(25)24-17(22(27)28)10-14-3-5-15(23)6-4-14/h3-9,17H,10-11H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: WHOZMSADJVTTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164261136
• PubChem CID: 3776106

CALCULATED PROPERTIES

• Acid pKa: 3.4564798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6068668
• LogD (pH = 7.4): 0.25240344
• Log P: 3.6403396
• Molar Refractivity: 110.1408 cm^3
• Polarizability: 42.443954 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds