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

• ChemBase ID: 198713
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H24ClNO6/c1-12-15(4)33-23-14(3)24-19(10-18(12)23)13(2)20(26(32)34-24)11-22(29)28-21(25(30)31)9-16-5-7-17(27)8-6-16/h5-8,10,21H,9,11H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: UCEJHYIZTPOBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254623
• PubChem CID: 3782100

CALCULATED PROPERTIES

• Acid pKa: 3.5084543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7284636
• LogD (pH = 7.4): 1.3391674
• Log P: 4.7120113
• Molar Refractivity: 127.2485 cm^3
• Polarizability: 49.616146 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