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

• ChemBase ID: 206535
• Molecular Formular: C28H28ClNO6
• Molecular Mass: 509.97802
• Monoisotopic Mass: 509.1605153
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClNO6/c1-14-18-11-20-21(28(3,4)5)13-35-24(20)15(2)25(18)36-27(34)19(14)12-23(31)30-22(26(32)33)10-16-6-8-17(29)9-7-16/h6-9,11,13,22H,10,12H2,1-5H3,(H,30,31)(H,32,33)
• InChIKey: XFHQWCADQZLTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262445
• PubChem CID: 3743372

CALCULATED PROPERTIES

• Acid pKa: 3.505272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5574777
• LogD (pH = 7.4): 2.1702802
• Log P: 5.5440845
• Molar Refractivity: 135.7235 cm^3
• Polarizability: 53.36544 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