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

• ChemBase ID: 200707
• Molecular Formular: C21H18ClNO6
• Molecular Mass: 415.82372
• Monoisotopic Mass: 415.08226498
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H18ClNO6/c1-11-15-7-6-14(24)9-18(15)29-21(28)16(11)10-19(25)23-17(20(26)27)8-12-2-4-13(22)5-3-12/h2-7,9,17,24H,8,10H2,1H3,(H,23,25)(H,26,27)
• InChIKey: HTNHYGWBWDMNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256617
• PubChem CID: 5919889

CALCULATED PROPERTIES

• Acid pKa: 3.4695818
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9997115
• LogD (pH = 7.4): -0.5153992
• Log P: 3.0229182
• Molar Refractivity: 105.1562 cm^3
• Polarizability: 40.617085 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