ethyl 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate

• ChemBase ID: 213962
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-4-29-23(27)15-7-5-6-8-19(15)25-22(26)10-18-14(3)17-9-16-13(2)12-30-20(16)11-21(17)31-24(18)28/h5-9,11-12H,4,10H2,1-3H3,(H,25,26)
• InChIKey: QOJMETLTEOMXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate
• IUPAC Traditional name: ethyl 2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzoate

Database IDs

• PubChem SID: 164269872
• PubChem CID: 4869215

CALCULATED PROPERTIES

• Acid pKa: 10.900053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7197614
• LogD (pH = 7.4): 4.7196264
• Log P: 4.7197633
• Molar Refractivity: 115.3876 cm^3
• Polarizability: 44.418316 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds