3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 216975
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H21NO8/c1-28-17-7-4-14(9-19(17)29-2)16(11-21(25)26)23-20(24)12-30-15-6-3-13-5-8-22(27)31-18(13)10-15/h3-10,16H,11-12H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: UNWKPKROKKBYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272885
• PubChem CID: 16407125

CALCULATED PROPERTIES

• Acid pKa: 3.678427
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.11534801
• LogD (pH = 7.4): -1.6097386
• Log P: 1.7042989
• Molar Refractivity: 108.8085 cm^3
• Polarizability: 42.02919 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