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

• ChemBase ID: 217794
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C24H25NO8/c1-13-16-7-6-15(30-2)10-20(16)33-24(29)17(13)11-22(26)25-18(12-23(27)28)14-5-8-19(31-3)21(9-14)32-4/h5-10,18H,11-12H2,1-4H3,(H,25,26)(H,27,28)
• InChIKey: PQVKRQWJEPDQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273704
• PubChem CID: 16407789

CALCULATED PROPERTIES

• Acid pKa: 3.751347
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.29639003
• LogD (pH = 7.4): -1.238465
• Log P: 2.0455875
• Molar Refractivity: 117.6294 cm^3
• Polarizability: 45.68919 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds