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

• ChemBase ID: 204791
• Molecular Formular: C27H26ClNO6
• Molecular Mass: 495.95144
• Monoisotopic Mass: 495.14486524
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H26ClNO6/c1-14-17-10-19-20(27(2,3)4)13-34-22(19)12-23(17)35-26(33)18(14)11-24(30)29-21(25(31)32)9-15-5-7-16(28)8-6-15/h5-8,10,12-13,21H,9,11H2,1-4H3,(H,29,30)(H,31,32)
• InChIKey: OFUVVQPMUPIKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260701
• PubChem CID: 4557099

CALCULATED PROPERTIES

• Acid pKa: 3.4945433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0337422
• LogD (pH = 7.4): 1.6536554
• Log P: 5.0306635
• Molar Refractivity: 130.6823 cm^3
• Polarizability: 51.602276 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