2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone

C25H19F6NO3 — CID 86291604

IUPAC2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19F6NO3/c1-16(32-35-14-17-2-8-20(9-3-17)24(26,27)28)18-6-12-22(13-7-18)34-15-23(33)19-4-10-21(11-5-19)25(29,30)31/h2-13H,14-15H2,1H3/b32-16+
InChIKeyVNNUWMUMKCUNRE-KPGMTVGESA-N
MW495.42 g/mol
LogP6.93
Rot. Bonds8

About 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 86291604) has the molecular formula C25H19F6NO3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID86291604
Molecular FormulaC25H19F6NO3
Molecular Weight495.42 g/mol
Exact Mass495.13
IUPAC Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19F6NO3/c1-16(32-35-14-17-2-8-20(9-3-17)24(26,27)28)18-6-12-22(13-7-18)34-15-23(33)19-4-10-21(11-5-19)25(29,30)31/h2-13H,14-15H2,1H3/b32-16+
InChIKeyVNNUWMUMKCUNRE-KPGMTVGESA-N
XLogP6.93
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 86291604) is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VNNUWMUMKCUNRE-KPGMTVGESA-N. The full InChI is InChI=1S/C25H19F6NO3/c1-16(32-35-14-17-2-8-20(9-3-17)24(26,27)28)18-6-12-22(13-7-18)34-15-23(33)19-4-10-21(11-5-19)25(29,30)31/h2-13H,14-15H2,1H3/b32-16+.
What are the key properties of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 495.42 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 86291604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).