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

• ChemBase ID: 205656
• Molecular Formular: C23H16F3NO3
• Molecular Mass: 411.3732496
• Monoisotopic Mass: 411.10822804
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H16F3NO3/c1-13-20-14(10-19-17-4-2-3-5-18(17)22(28)30-21(13)19)11-27(12-29-20)16-8-6-15(7-9-16)23(24,25)26/h2-10H,11-12H2,1H3
• InChIKey: ZVWZLLOHIWKQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261566
• PubChem CID: 1774457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.930019
• LogD (pH = 7.4): 5.930019
• Log P: 5.930019
• Molar Refractivity: 106.2989 cm^3
• Polarizability: 40.188087 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds