4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase ID: 223342
• Molecular Formular: C21H14BrNO6
• Molecular Mass: 456.24296
• Monoisotopic Mass: 455.00044917
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)c1cc(=O)oc2c1ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C21H14BrNO6/c1-23(2)21(26)27-13-4-5-14-15(10-19(24)28-18(14)9-13)16-8-11-7-12(22)3-6-17(11)29-20(16)25/h3-10H,1-2H3
• InChIKey: HXNYECZPCQZVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164279252
• PubChem CID: 16450195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3986213
• LogD (pH = 7.4): 3.3986213
• Log P: 3.3986213
• Molar Refractivity: 107.9574 cm^3
• Polarizability: 40.95024 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds