methyl 4-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate

• ChemBase ID: 213914
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H21NO6/c1-12-14(3)30-20-11-21-18(9-17(12)20)13(2)19(24(28)31-21)10-22(26)25-16-7-5-15(6-8-16)23(27)29-4/h5-9,11H,10H2,1-4H3,(H,25,26)
• InChIKey: SVHVEPHKYKGWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzoate

Database IDs

• PubChem SID: 164269824
• PubChem CID: 4869137

CALCULATED PROPERTIES

• Acid pKa: 10.936817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.912515
• LogD (pH = 7.4): 3.9123905
• Log P: 3.9125166
• Molar Refractivity: 115.7887 cm^3
• Polarizability: 44.33896 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds