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

• ChemBase ID: 206723
• Molecular Formular: C26H20F3NO4
• Molecular Mass: 467.4365096
• Monoisotopic Mass: 467.13444279
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H20F3NO4/c1-32-19-7-5-17(6-8-19)21-12-24(31)34-25-20(21)9-10-23-22(25)14-30(15-33-23)13-16-3-2-4-18(11-16)26(27,28)29/h2-12H,13-15H2,1H3
• InChIKey: YSADCDPLPDPVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262633
• PubChem CID: 1776983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3745813
• LogD (pH = 7.4): 5.3833966
• Log P: 5.38351
• Molar Refractivity: 129.9972 cm^3
• Polarizability: 45.37722 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds