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

• ChemBase ID: 204078
• Molecular Formular: C26H22ClNO4
• Molecular Mass: 447.91018
• Monoisotopic Mass: 447.12373587
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2cc(Cl)ccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H22ClNO4/c1-16-25-19(14-28(15-31-25)13-17-4-3-5-20(27)10-17)11-23-22(12-24(29)32-26(16)23)18-6-8-21(30-2)9-7-18/h3-12H,13-15H2,1-2H3
• InChIKey: XRUJGPSJCIHTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259988
• PubChem CID: 1767710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.602543
• LogD (pH = 7.4): 5.6228623
• Log P: 5.6231275
• Molar Refractivity: 133.8695 cm^3
• Polarizability: 48.01108 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