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

• ChemBase ID: 205045
• Molecular Formular: C25H20ClNO4
• Molecular Mass: 433.8836
• Monoisotopic Mass: 433.10808581
• SMILES: c12c3c(OCN(C3)Cc3cc(Cl)ccc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H20ClNO4/c1-29-19-7-5-17(6-8-19)21-12-24(28)31-25-20(21)9-10-23-22(25)14-27(15-30-23)13-16-3-2-4-18(26)11-16/h2-12H,13-15H2,1H3
• InChIKey: QYSSEGQQCQYWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260955
• PubChem CID: 1771744

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.096719
• LogD (pH = 7.4): 5.1095405
• Log P: 5.1097064
• Molar Refractivity: 128.8283 cm^3
• Polarizability: 46.245155 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds