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

• ChemBase ID: 205831
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-2-14-10-21(26)30-19-11-16(7-8-17(14)19)29-12-20(25)24-18(22(27)28)9-13-3-5-15(23)6-4-13/h3-8,10-11,18H,2,9,12H2,1H3,(H,24,25)(H,27,28)
• InChIKey: XYFDJTUQSGZEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261741
• PubChem CID: 3427240

CALCULATED PROPERTIES

• Acid pKa: 3.3410532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4276594
• LogD (pH = 7.4): 0.15440403
• Log P: 3.571487
• Molar Refractivity: 109.7006 cm^3
• Polarizability: 42.515728 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds