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

• ChemBase ID: 204405
• Molecular Formular: C32H28ClNO6
• Molecular Mass: 558.02082
• Monoisotopic Mass: 557.1605153
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C32H28ClNO6/c1-17-23(13-14-27(35)34-26(31(36)37)15-20-9-11-22(33)12-10-20)32(38)40-29-18(2)30-25(16-24(17)29)28(19(3)39-30)21-7-5-4-6-8-21/h4-12,16,26H,13-15H2,1-3H3,(H,34,35)(H,36,37)
• InChIKey: BBQANPWXULVUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260315
• PubChem CID: 3825660

CALCULATED PROPERTIES

• Acid pKa: 3.5197244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.317662
• LogD (pH = 7.4): 2.9209778
• Log P: 6.290384
• Molar Refractivity: 151.9445 cm^3
• Polarizability: 60.612926 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds