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

C22H16F3NO2 — CID 138968080

IUPAC[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H16F3NO2/c1-15(19-9-5-6-10-20(19)16-7-3-2-4-8-16)26-28-21(27)17-11-13-18(14-12-17)22(23,24)25/h2-14H,1H3/b26-15+
InChIKeyXTAVFKPZWJEWLC-CVKSISIWSA-N
MW383.37 g/mol
LogP5.95
Rot. Bonds4

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

[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 138968080) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID138968080
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H16F3NO2/c1-15(19-9-5-6-10-20(19)16-7-3-2-4-8-16)26-28-21(27)17-11-13-18(14-12-17)22(23,24)25/h2-14H,1H3/b26-15+
InChIKeyXTAVFKPZWJEWLC-CVKSISIWSA-N
XLogP5.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Poloxin
CID 9613592
SR11254
CID 9887304
1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 9886137
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[[(E)-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10137005
4-{(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[(E)-propoxyimino]-methyl}-benzoic acid
CID 10294841
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10523774
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate (CID 138968080) is [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate is C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is XTAVFKPZWJEWLC-CVKSISIWSA-N. The full InChI is InChI=1S/C22H16F3NO2/c1-15(19-9-5-6-10-20(19)16-7-3-2-4-8-16)26-28-21(27)17-11-13-18(14-12-17)22(23,24)25/h2-14H,1H3/b26-15+.
What are the key properties of [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 383.37 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138968080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).