9-(4-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206526
• Molecular Formular: C25H20BrNO4
• Molecular Mass: 478.3346
• Monoisotopic Mass: 477.05757013
• SMILES: c12c3CN(c4c(cc(cc4)Br)C)COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1C)Br
• InChI: InChI=1S/C25H20BrNO4/c1-15-11-17(26)5-9-22(15)27-13-21-23(30-14-27)10-8-19-20(12-24(28)31-25(19)21)16-3-6-18(29-2)7-4-16/h3-12H,13-14H2,1-2H3
• InChIKey: CNVSMNJUYCEHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(4-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262436
• PubChem CID: 1775857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9544826
• LogD (pH = 7.4): 5.9544826
• Log P: 5.9544826
• Molar Refractivity: 132.5734 cm^3
• Polarizability: 46.639908 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds