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

C22H22F3NO3 — CID 86292802

IUPAC1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)C2CCC2)cc1
InChIInChI=1S/C22H22F3NO3/c1-15(26-29-13-16-5-9-19(10-6-16)22(23,24)25)17-7-11-20(12-8-17)28-14-21(27)18-3-2-4-18/h5-12,18H,2-4,13-14H2,1H3/b26-15+
InChIKeyWJSOVOIOCNYOQG-CVKSISIWSA-N
MW405.42 g/mol
LogP5.39
Rot. Bonds8

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

1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone (PubChem CID 86292802) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
PubChem CID86292802
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)C2CCC2)cc1
InChIInChI=1S/C22H22F3NO3/c1-15(26-29-13-16-5-9-19(10-6-16)22(23,24)25)17-7-11-20(12-8-17)28-14-21(27)18-3-2-4-18/h5-12,18H,2-4,13-14H2,1H3/b26-15+
InChIKeyWJSOVOIOCNYOQG-CVKSISIWSA-N
XLogP5.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.39
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 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone?
The IUPAC name of 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone (CID 86292802) is 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone.
What is the SMILES notation for 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone?
The canonical SMILES for 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)C2CCC2)cc1.
What is the InChIKey of 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone?
The InChIKey is WJSOVOIOCNYOQG-CVKSISIWSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-15(26-29-13-16-5-9-19(10-6-16)22(23,24)25)17-7-11-20(12-8-17)28-14-21(27)18-3-2-4-18/h5-12,18H,2-4,13-14H2,1H3/b26-15+.
What are the key properties of 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone?
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone has a molecular weight of 405.42 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone is sourced from PubChem (CID 86292802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).