12-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 204806
• Molecular Formular: C24H18F3NO3
• Molecular Mass: 425.3998296
• Monoisotopic Mass: 425.1238781
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H18F3NO3/c1-14-21-16(10-20-18-7-2-3-8-19(18)23(29)31-22(14)20)12-28(13-30-21)11-15-5-4-6-17(9-15)24(25,26)27/h2-10H,11-13H2,1H3
• InChIKey: UJXIOEBFFHLLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 12-methyl-3-{[3-(trifluoromethyl)phenyl]methyl}-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164260716
• PubChem CID: 1770447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7619886
• LogD (pH = 7.4): 5.7633543
• Log P: 5.763372
• Molar Refractivity: 110.413 cm^3
• Polarizability: 42.390263 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