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

• ChemBase ID: 207627
• Molecular Formular: C20H16F3NO3
• Molecular Mass: 375.3411496
• Monoisotopic Mass: 375.10822804
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO3/c1-11-12(2)19(25)27-18-15(11)6-7-17-16(18)9-24(10-26-17)14-5-3-4-13(8-14)20(21,22)23/h3-8H,9-10H2,1-2H3
• InChIKey: JSSMGRYHQWQJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263537
• PubChem CID: 1780411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.969575
• LogD (pH = 7.4): 4.969575
• Log P: 4.969575
• Molar Refractivity: 94.5063 cm^3
• Polarizability: 34.80545 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds