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

• ChemBase ID: 204282
• Molecular Formular: C20H16F3NO3
• Molecular Mass: 375.3411496
• Monoisotopic Mass: 375.10822804
• SMILES: c12c3c(OCN(C3)Cc3cc(C(F)(F)F)ccc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO3/c1-12-7-18(25)27-19-15(12)5-6-17-16(19)10-24(11-26-17)9-13-3-2-4-14(8-13)20(21,22)23/h2-8H,9-11H2,1H3
• InChIKey: GKIFSCHLRYJZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260192
• PubChem CID: 1768324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.398334
• LogD (pH = 7.4): 4.4072623
• Log P: 4.4073772
• Molar Refractivity: 94.2633 cm^3
• Polarizability: 35.165134 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds