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

• ChemBase ID: 216255
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCCC(=O)O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-10-18-22(23-21(13)17(12-30-23)15-6-4-3-5-7-15)14(2)16(24(29)31-18)11-19(26)25-9-8-20(27)28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: IJFZQEMIOYSWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272165
• PubChem CID: 8015958

CALCULATED PROPERTIES

• Acid pKa: 3.8522878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4024173
• LogD (pH = 7.4): -0.18345645
• Log P: 3.0541313
• Molar Refractivity: 112.9755 cm^3
• Polarizability: 45.554996 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