3-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 218864
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2OC)OC(=O)N(C)C
• Canonical SMILES: COc1cc(OC(=O)N(C)C)cc2c1c(=O)c(co2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H21NO7/c1-22(2)21(24)29-13-9-17(27-5)19-18(10-13)28-11-14(20(19)23)12-6-7-15(25-3)16(8-12)26-4/h6-11H,1-5H3
• InChIKey: OWXYPGJFJBWKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164274774
• PubChem CID: 16408808

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.585622
• LogD (pH = 7.4): 2.585622
• Log P: 2.585622
• Molar Refractivity: 104.7323 cm^3
• Polarizability: 40.28254 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds