[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate

C27H22F3NO4 — CID 138968001

IUPAC[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)C(=C/c1ccc(-c2ccccc2)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO4/c1-3-34-26(33)24(17-19-9-11-21(12-10-19)20-7-5-4-6-8-20)18(2)31-35-25(32)22-13-15-23(16-14-22)27(28,29)30/h4-17H,3H2,1-2H3/b24-17+,31-18+
InChIKeySOSCHJAEEKSMSC-UGWJVXAQSA-N
MW481.47 g/mol
LogP6.55
Rot. Bonds7

About [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate

[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 138968001) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
PubChem CID138968001
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)C(=C/c1ccc(-c2ccccc2)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO4/c1-3-34-26(33)24(17-19-9-11-21(12-10-19)20-7-5-4-6-8-20)18(2)31-35-25(32)22-13-15-23(16-14-22)27(28,29)30/h4-17H,3H2,1-2H3/b24-17+,31-18+
InChIKeySOSCHJAEEKSMSC-UGWJVXAQSA-N
XLogP6.55
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

Diethyl-p-terphenyl-p,p''-carboxylate
CID 12383728
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 5491458
((Z)-C-(4-(2,2-Dimethylpropanoyl)phenyl)-N-methoxycarbonimidoyl)4-(2,2-dimethylpropanoyl)benzoate
CID 6918214
[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
methyl (E)-3-methoxy-2-[2-[[(E)-1-[2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 44368964
1,1'-Biphenyl-4-carboxylic acid,4'-(trifluoromethyl)-,ethyl ester
CID 54762425
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
[Bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
CID 2800151
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-propan-2-yloxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10551568

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate (CID 138968001) is [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate is CCOC(=O)C(=C/c1ccc(-c2ccccc2)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is SOSCHJAEEKSMSC-UGWJVXAQSA-N. The full InChI is InChI=1S/C27H22F3NO4/c1-3-34-26(33)24(17-19-9-11-21(12-10-19)20-7-5-4-6-8-20)18(2)31-35-25(32)22-13-15-23(16-14-22)27(28,29)30/h4-17H,3H2,1-2H3/b24-17+,31-18+.
What are the key properties of [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
[(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 481.47 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-3-ethoxycarbonyl-4-(4-phenylphenyl)but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138968001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).