3-(3-bromophenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204042
• Molecular Formular: C24H18BrNO3
• Molecular Mass: 448.30862
• Monoisotopic Mass: 447.04700544
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(Br)ccc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C24H18BrNO3/c1-15-23-17(13-26(14-28-23)19-9-5-8-18(25)11-19)10-21-20(12-22(27)29-24(15)21)16-6-3-2-4-7-16/h2-12H,13-14H2,1H3
• InChIKey: XTMQVHZQAWVTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(3-bromophenyl)-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164259952
• PubChem CID: 1767606

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: 44.101288 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