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

• ChemBase ID: 206659
• Molecular Formular: C25H18F3NO4
• Molecular Mass: 453.4099296
• Monoisotopic Mass: 453.11879272
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H18F3NO4/c1-31-18-8-2-15(3-9-18)20-12-23(30)33-24-19(20)10-11-22-21(24)13-29(14-32-22)17-6-4-16(5-7-17)25(26,27)28/h2-12H,13-14H2,1H3
• InChIKey: XGHQWQVMECJPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262569
• PubChem CID: 1776263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.550157
• LogD (pH = 7.4): 5.550157
• Log P: 5.550157
• Molar Refractivity: 125.8831 cm^3
• Polarizability: 43.18435 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