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

• ChemBase ID: 201715
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClNO6/c1-13-17-8-7-16(30-2)12-20(17)31-23(29)18(13)9-10-21(26)25-19(22(27)28)11-14-3-5-15(24)6-4-14/h3-8,12,19H,9-11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: AKWANRCWHIDOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257625
• PubChem CID: 3779169

CALCULATED PROPERTIES

• Acid pKa: 3.5560143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6756016
• LogD (pH = 7.4): 0.25548807
• Log P: 3.6133811
• Molar Refractivity: 114.2395 cm^3
• Polarizability: 44.347656 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