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

• ChemBase ID: 200005
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C23H22ClNO6/c1-12-16-7-9-19(26)13(2)21(16)31-23(30)17(12)8-10-20(27)25-18(22(28)29)11-14-3-5-15(24)6-4-14/h3-7,9,18,26H,8,10-11H2,1-2H3,(H,25,27)(H,28,29)
• InChIKey: KWHODSGTNWCDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255915
• PubChem CID: 5938915

CALCULATED PROPERTIES

• Acid pKa: 3.5789118
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0643892
• LogD (pH = 7.4): 0.5700512
• Log P: 3.9809084
• Molar Refractivity: 114.7984 cm^3
• Polarizability: 44.206367 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds