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

• ChemBase ID: 207576
• Molecular Formular: C27H26ClNO6
• Molecular Mass: 495.95144
• Monoisotopic Mass: 495.14486524
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C27H26ClNO6/c1-15-19-12-21-22(17-7-9-18(28)10-8-17)14-34-25(21)16(2)26(19)35-27(33)20(15)13-23(30)29-11-5-3-4-6-24(31)32/h7-10,12,14H,3-6,11,13H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: LKNVYLSSXUYCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263486
• PubChem CID: 1780143

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8253713
• LogD (pH = 7.4): 2.0536005
• Log P: 4.8359747
• Molar Refractivity: 131.7373 cm^3
• Polarizability: 52.94399 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds