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

• ChemBase ID: 220665
• Molecular Formular: C25H19NO7
• Molecular Mass: 445.42086
• Monoisotopic Mass: 445.11615195
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cc3c(OCO3)cc1)c2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H19NO7/c1-29-20-6-3-14(9-23(20)30-2)22-12-18(27)17-11-16(5-8-19(17)33-22)26-25(28)15-4-7-21-24(10-15)32-13-31-21/h3-12H,13H2,1-2H3,(H,26,28)
• InChIKey: RVECWHJIPMLPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276575
• PubChem CID: 42506681

CALCULATED PROPERTIES

• Acid pKa: 10.745018
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3671584
• LogD (pH = 7.4): 3.3669744
• Log P: 3.3671608
• Molar Refractivity: 121.198 cm^3
• Polarizability: 45.405025 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds