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

• ChemBase ID: 202000
• Molecular Formular: C24H20ClNO6
• Molecular Mass: 453.8717
• Monoisotopic Mass: 453.09791505
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H20ClNO6/c1-12-11-31-20-10-21-17(8-16(12)20)13(2)18(24(30)32-21)9-22(27)26-19(23(28)29)7-14-3-5-15(25)6-4-14/h3-6,8,10-11,19H,7,9H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: ONUVQKKUQKCXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257910
• PubChem CID: 3805782

CALCULATED PROPERTIES

• Acid pKa: 3.4952617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0027974
• LogD (pH = 7.4): 0.62223315
• Log P: 3.9990284
• Molar Refractivity: 117.0576 cm^3
• Polarizability: 46.094975 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds