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

• ChemBase ID: 200018
• Molecular Formular: C24H24ClNO6
• Molecular Mass: 457.90346
• Monoisotopic Mass: 457.12921517
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClNO6/c1-13-17-8-10-20(31-3)14(2)22(17)32-24(30)18(13)9-11-21(27)26-19(23(28)29)12-15-4-6-16(25)7-5-15/h4-8,10,19H,9,11-12H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: NCYIZHWVHQVPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255928
• PubChem CID: 3781745

CALCULATED PROPERTIES

• Acid pKa: 3.5775716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2097998
• LogD (pH = 7.4): 0.7760624
• Log P: 4.1268024
• Molar Refractivity: 119.2807 cm^3
• Polarizability: 46.10777 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds