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

• ChemBase ID: 211511
• Molecular Formular: C30H24ClNO6
• Molecular Mass: 529.96766
• Monoisotopic Mass: 529.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H24ClNO6/c1-16-3-7-19(8-4-16)24-15-37-26-14-27-21(12-23(24)26)17(2)22(30(36)38-27)13-28(33)32-25(29(34)35)11-18-5-9-20(31)10-6-18/h3-10,12,14-15,25H,11,13H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: YXJFDTLHOOQWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267421
• PubChem CID: 4838491

CALCULATED PROPERTIES

• Acid pKa: 3.4917874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.646684
• LogD (pH = 7.4): 2.268432
• Log P: 5.6462536
• Molar Refractivity: 142.1938 cm^3
• Polarizability: 57.00684 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