3-(4-chlorophenyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 205711
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-11-7-17(25)20-12(2)15(22(29)30-18(20)8-11)10-19(26)24-16(21(27)28)9-13-3-5-14(23)6-4-13/h3-8,16,25H,9-10H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: GAMCCUGULWMXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261621
• PubChem CID: 5927944

CALCULATED PROPERTIES

• Acid pKa: 3.3749871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4219211
• LogD (pH = 7.4): -0.060970612
• Log P: 3.5363398
• Molar Refractivity: 110.1974 cm^3
• Polarizability: 42.37534 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