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

• ChemBase ID: 204181
• Molecular Formular: C24H18BrNO4
• Molecular Mass: 464.30802
• Monoisotopic Mass: 463.04192006
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)c1cc(Br)ccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1cccc(c1)Br
• InChI: InChI=1S/C24H18BrNO4/c1-28-18-7-5-15(6-8-18)20-12-23(27)30-24-19(20)9-10-22-21(24)13-26(14-29-22)17-4-2-3-16(25)11-17/h2-12H,13-14H2,1H3
• InChIKey: KCEYWWDIDAXPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260091
• PubChem CID: 1768044

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4410615
• LogD (pH = 7.4): 5.4410615
• Log P: 5.4410615
• Molar Refractivity: 127.5322 cm^3
• Polarizability: 44.882504 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