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

• ChemBase ID: 204233
• Molecular Formular: C20H16ClNO6
• Molecular Mass: 401.79714
• Monoisotopic Mass: 401.06661492
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C20H16ClNO6/c21-14-5-1-12(2-6-14)9-16(20(25)26)22-18(23)11-27-15-7-3-13-4-8-19(24)28-17(13)10-15/h1-8,10,16H,9,11H2,(H,22,23)(H,25,26)
• InChIKey: DVENOBKUOSDRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260143
• PubChem CID: 4529459

CALCULATED PROPERTIES

• Acid pKa: 3.3478172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69013864
• LogD (pH = 7.4): -0.58800805
• Log P: 2.8275237
• Molar Refractivity: 100.8176 cm^3
• Polarizability: 38.857216 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