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

• ChemBase ID: 206829
• Molecular Formular: C23H16BrNO3
• Molecular Mass: 434.28204
• Monoisotopic Mass: 433.03135538
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C23H16BrNO3/c24-16-7-4-8-17(11-16)25-13-20-21(27-14-25)10-9-18-19(12-22(26)28-23(18)20)15-5-2-1-3-6-15/h1-12H,13-14H2
• InChIKey: RDOPWZJFTRAWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262739
• PubChem CID: 1777322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5987325
• LogD (pH = 7.4): 5.5987325
• Log P: 5.5987325
• Molar Refractivity: 121.069 cm^3
• Polarizability: 42.34055 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