6,7,10-trimethyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206451
• Molecular Formular: C22H20F3NO3
• Molecular Mass: 403.3943096
• Monoisotopic Mass: 403.13952817
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3NO3/c1-12-13(2)21(27)29-20-14(3)19-16(8-18(12)20)10-26(11-28-19)9-15-5-4-6-17(7-15)22(23,24)25/h4-8H,9-11H2,1-3H3
• InChIKey: NSXWXDZABNOMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,10-trimethyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 6,7,10-trimethyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262361
• PubChem CID: 1775604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3026934
• LogD (pH = 7.4): 5.3161745
• Log P: 5.316349
• Molar Refractivity: 103.6616 cm^3
• Polarizability: 38.743523 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds