3-(4-chlorophenyl)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 207625
• Molecular Formular: C31H26ClNO6
• Molecular Mass: 543.99424
• Monoisotopic Mass: 543.14486524
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C31H26ClNO6/c1-17-22(12-13-28(34)33-25(30(35)36)14-19-8-10-21(32)11-9-19)31(37)39-26-16-27-24(15-23(17)26)29(18(2)38-27)20-6-4-3-5-7-20/h3-11,15-16,25H,12-14H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: FESFMXBYDXWQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164263535
• PubChem CID: 3803584

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.403692
• Log P: 5.7769623
• Molar Refractivity: 146.9033 cm^3
• Polarizability: 58.84792 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.5070598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.792057

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds