3-(4-chlorophenyl)-2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]propanoic acid

• ChemBase ID: 200638
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c12c(c(cc(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-12-18(29-2)8-7-16-14(11-20(26)30-21(12)16)10-19(25)24-17(22(27)28)9-13-3-5-15(23)6-4-13/h3-8,11,17H,9-10H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: VCBDJPDTKSOARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256548
• PubChem CID: 3833074

CALCULATED PROPERTIES

• Acid pKa: 3.4126763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2112343
• LogD (pH = 7.4): -0.112993665
• Log P: 3.2866833
• Molar Refractivity: 110.3226 cm^3
• Polarizability: 42.443935 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds