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

• ChemBase ID: 206514
• Molecular Formular: C26H22ClNO4
• Molecular Mass: 447.91018
• Monoisotopic Mass: 447.12373587
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)C)Cl)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C26H22ClNO4/c1-15-4-7-19(11-23(15)27)28-13-18-10-22-21(17-5-8-20(30-3)9-6-17)12-24(29)32-26(22)16(2)25(18)31-14-28/h4-12H,13-14H2,1-3H3
• InChIKey: CRKUZQLODODNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262424
• PubChem CID: 1775819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.303196
• LogD (pH = 7.4): 6.303196
• Log P: 6.303196
• Molar Refractivity: 134.7966 cm^3
• Polarizability: 47.551586 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