N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 221008
• Molecular Formular: C24H17NO6
• Molecular Mass: 415.39488
• Monoisotopic Mass: 415.10558727
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cc3c(OCO3)cc1)c2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H17NO6/c1-28-17-6-2-14(3-7-17)22-12-19(26)18-11-16(5-9-20(18)31-22)25-24(27)15-4-8-21-23(10-15)30-13-29-21/h2-12H,13H2,1H3,(H,25,27)
• InChIKey: AXIOHIUJRZAEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164276918
• PubChem CID: 42507129

CALCULATED PROPERTIES

• Acid pKa: 10.745097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5248299
• LogD (pH = 7.4): 3.5246458
• Log P: 3.524832
• Molar Refractivity: 114.7348 cm^3
• Polarizability: 42.8689 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds