3-(4-bromophenyl)-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 193793
• Molecular Formular: C18H14BrNO4
• Molecular Mass: 388.21206
• Monoisotopic Mass: 387.01061993
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)cc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C18H14BrNO4/c1-20(2)18(22)24-13-7-8-14-16(9-13)23-10-15(17(14)21)11-3-5-12(19)6-4-11/h3-10H,1-2H3
• InChIKey: NJFUQBLYQYCIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249703
• PubChem CID: 1034251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8273885
• LogD (pH = 7.4): 3.8273885
• Log P: 3.8273885
• Molar Refractivity: 92.9655 cm^3
• Polarizability: 35.479393 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds