N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-2-yl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 214596
• Molecular Formular: C26H21NO8
• Molecular Mass: 475.44684
• Monoisotopic Mass: 475.12671664
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)oc2c(c1=O)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1oc2ccccc2c(=O)c1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21NO8/c1-30-20-11-15(12-21(31-2)24(20)32-3)25(29)27-26-22(14-8-9-18-19(10-14)34-13-33-18)23(28)16-6-4-5-7-17(16)35-26/h4-12H,13H2,1-3H3,(H,27,29)
• InChIKey: XFSGDPXVJJWBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-2-yl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164270506
• PubChem CID: 4967896

CALCULATED PROPERTIES

• Acid pKa: 12.181248
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.6596096
• LogD (pH = 7.4): 3.6596034
• Log P: 3.6596098
• Molar Refractivity: 133.947 cm^3
• Polarizability: 47.76922 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds