[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate

C23H15F3N2O2 — CID 138967500

IUPAC[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H15F3N2O2/c1-15(28-30-22(29)18-10-12-19(13-11-18)23(24,25)26)20-4-2-3-5-21(20)17-8-6-16(14-27)7-9-17/h2-13H,1H3/b28-15+
InChIKeyICLQVLWRJSKPNA-RWPZCVJISA-N
MW408.38 g/mol
LogP5.83
Rot. Bonds4

About [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate

[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 138967500) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID138967500
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Name[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H15F3N2O2/c1-15(28-30-22(29)18-10-12-19(13-11-18)23(24,25)26)20-4-2-3-5-21(20)17-8-6-16(14-27)7-9-17/h2-13H,1H3/b28-15+
InChIKeyICLQVLWRJSKPNA-RWPZCVJISA-N
XLogP5.83
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1-{[(4-Fluorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5525181
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
(Benzhydrylideneamino) benzoate
CID 243495
[(Z)-[cyano(phenyl)methylidene]amino] benzoate
CID 11637397
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
[Bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
CID 2800151
[(Z)-[cyano(phenyl)methylidene]amino] 3,4-difluorobenzoate
CID 44420551
({[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino}oxy)(4-methylphenyl)methanone
CID 5286883

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate (CID 138967500) is [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate is C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccc(C#N)cc1.
What is the InChIKey of [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is ICLQVLWRJSKPNA-RWPZCVJISA-N. The full InChI is InChI=1S/C23H15F3N2O2/c1-15(28-30-22(29)18-10-12-19(13-11-18)23(24,25)26)20-4-2-3-5-21(20)17-8-6-16(14-27)7-9-17/h2-13H,1H3/b28-15+.
What are the key properties of [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 408.38 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138967500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).