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

• ChemBase ID: 201270
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-11-15-7-8-18(25)12(2)20(15)30-22(29)16(11)10-19(26)24-17(21(27)28)9-13-3-5-14(23)6-4-13/h3-8,17,25H,9-10H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: RNXDIDRUUUKFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257180
• PubChem CID: 5813773

CALCULATED PROPERTIES

• Acid pKa: 3.4918382
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5359912
• LogD (pH = 7.4): 0.09676338
• Log P: 3.5363398
• Molar Refractivity: 110.1974 cm^3
• Polarizability: 42.375263 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds