4-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase ID: 216144
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCCCC(=O)O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-14-11-19-23(24-22(14)18(13-31-24)16-7-4-3-5-8-16)15(2)17(25(30)32-19)12-20(27)26-10-6-9-21(28)29/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: HMRVLRGJXFNEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164272054
• PubChem CID: 16406592

CALCULATED PROPERTIES

• Acid pKa: 3.7630937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6049427
• LogD (pH = 7.4): 0.06384816
• Log P: 3.3427925
• Molar Refractivity: 117.7305 cm^3
• Polarizability: 47.397038 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds