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

• ChemBase ID: 207561
• Molecular Formular: C24H18BrNO3
• Molecular Mass: 448.30862
• Monoisotopic Mass: 447.04700544
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1cc(c(cc1)Br)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C24H18BrNO3/c1-15-11-17(7-9-21(15)25)26-13-20-22(28-14-26)10-8-18-19(12-23(27)29-24(18)20)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
• InChIKey: ONHMXQCCTKEJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263471
• PubChem CID: 1780103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.112154
• LogD (pH = 7.4): 6.112154
• Log P: 6.112154
• Molar Refractivity: 126.1102 cm^3
• Polarizability: 44.100456 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds