3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 198753
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)N(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C20H19NO5/c1-12-18(13-5-7-14(24-4)8-6-13)19(22)16-10-9-15(11-17(16)25-12)26-20(23)21(2)3/h5-11H,1-4H3
• InChIKey: XLNIRBOUSMNUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164254663
• PubChem CID: 1753414

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1030374
• LogD (pH = 7.4): 3.1030374
• Log P: 3.1030374
• Molar Refractivity: 97.625 cm^3
• Polarizability: 37.038895 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds