2-{2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209378
• Molecular Formular: C28H21ClN2O7
• Molecular Mass: 532.92854
• Monoisotopic Mass: 532.1037287
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C28H21ClN2O7/c29-21-10-20-18(15-4-2-1-3-5-15)11-27(34)38-24(20)12-25(21)37-14-26(33)31-23(28(35)36)8-16-13-30-22-7-6-17(32)9-19(16)22/h1-7,9-13,23,30,32H,8,14H2,(H,31,33)(H,35,36)
• InChIKey: XUWKURSOVGQIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265288
• PubChem CID: 4835445

CALCULATED PROPERTIES

• Acid pKa: 3.35588
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9261805
• LogD (pH = 7.4): 0.63926136
• Log P: 4.055919
• Molar Refractivity: 147.4377 cm^3
• Polarizability: 54.197968 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds