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

C23H18F3NO3 — CID 138967501

IUPAC[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(-c2ccccc2/C(C)=N/OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3NO3/c1-15(27-30-22(28)17-7-11-18(12-8-17)23(24,25)26)20-5-3-4-6-21(20)16-9-13-19(29-2)14-10-16/h3-14H,1-2H3/b27-15+
InChIKeyJXKYBTGPHWOZRN-JFLMPSFJSA-N
MW413.40 g/mol
LogP5.96
Rot. Bonds5

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

[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 138967501) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID138967501
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(-c2ccccc2/C(C)=N/OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3NO3/c1-15(27-30-22(28)17-7-11-18(12-8-17)23(24,25)26)20-5-3-4-6-21(20)16-9-13-19(29-2)14-10-16/h3-14H,1-2H3/b27-15+
InChIKeyJXKYBTGPHWOZRN-JFLMPSFJSA-N
XLogP5.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.96
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

6-methoxy-3,4-dihydro-1(2H)-naphthalenone O-(2-fluorobenzoyl)oxime
CID 5344850
(1E)-5-methoxyindan-1-one O-(2-methylbenzoyl)oxime
CID 9556941
1-phenylethanone O-(4-methoxybenzoyl)oxime
CID 5412057
1-(3,4-dimethylphenyl)ethanone O-(4-isopropoxybenzoyl)oxime
CID 9563579
ethyl 1-(methylnitroso)-3-(4-methylphenyl)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11597691
(4Z)-4-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679283
(1Z)-6-methoxy-3,4-dihydronaphthalen-1(2H)-one O-(2-methoxybenzoyl)oxime
CID 6537361
1-(2-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}cyclopropyl)-4-methoxybenzene
CID 6161366
5-methoxy-1-indanone O-(3-methylbenzoyl)oxime
CID 9563759
10-[(4-Methoxyphenyl)methoxyimino]anthracen-9-one
CID 46855324
1-(4-methylphenyl)-1-propanone O-(4-isopropoxybenzoyl)oxime
CID 5412285
[[4-[(4-Methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate
CID 2802484

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate (CID 138967501) is [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate is COc1ccc(-c2ccccc2/C(C)=N/OC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is JXKYBTGPHWOZRN-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H18F3NO3/c1-15(27-30-22(28)17-7-11-18(12-8-17)23(24,25)26)20-5-3-4-6-21(20)16-9-13-19(29-2)14-10-16/h3-14H,1-2H3/b27-15+.
What are the key properties of [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 413.40 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138967501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).