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

• ChemBase ID: 206691
• Molecular Formular: C30H24ClNO6
• Molecular Mass: 529.96766
• Monoisotopic Mass: 529.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H24ClNO6/c1-16-21-13-23-26(37-17(2)28(23)19-6-4-3-5-7-19)15-25(21)38-30(36)22(16)14-27(33)32-24(29(34)35)12-18-8-10-20(31)11-9-18/h3-11,13,15,24H,12,14H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: NLHKZWUMUNUODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262601
• PubChem CID: 3799317

CALCULATED PROPERTIES

• Acid pKa: 3.4943893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3353243
• LogD (pH = 7.4): 1.9553401
• Log P: 5.3323936
• Molar Refractivity: 142.3023 cm^3
• Polarizability: 57.006092 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