3-(4-chlorophenyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 206055
• Molecular Formular: C31H26ClNO6
• Molecular Mass: 543.99424
• Monoisotopic Mass: 543.14486524
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H26ClNO6/c1-16-22-14-24-27(20-7-5-4-6-8-20)18(3)38-29(24)17(2)28(22)39-31(37)23(16)15-26(34)33-25(30(35)36)13-19-9-11-21(32)12-10-19/h4-12,14,25H,13,15H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: QZUMXLYPQQXJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164261965
• PubChem CID: 3790109

CALCULATED PROPERTIES

• Acid pKa: 3.5048802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8588314
• LogD (pH = 7.4): 2.4718926
• Log P: 5.845815
• Molar Refractivity: 147.3435 cm^3
• Polarizability: 58.770927 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds