[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate

C25H22F3NO4 — CID 138967504

IUPAC[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESC=CCOC(=O)C(=C\C(C)=C\c1ccccc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO4/c1-4-14-32-24(31)22(16-17(2)15-19-8-6-5-7-9-19)18(3)29-33-23(30)20-10-12-21(13-11-20)25(26,27)28/h4-13,15-16H,1,14H2,2-3H3/b17-15+,22-16-,29-18+
InChIKeyPXTJPRXHLSAXRF-DCJHBVQXSA-N
MW457.45 g/mol
LogP6.00
Rot. Bonds8

About [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate

[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 138967504) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
PubChem CID138967504
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESC=CCOC(=O)C(=C\C(C)=C\c1ccccc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO4/c1-4-14-32-24(31)22(16-17(2)15-19-8-6-5-7-9-19)18(3)29-33-23(30)20-10-12-21(13-11-20)25(26,27)28/h4-13,15-16H,1,14H2,2-3H3/b17-15+,22-16-,29-18+
InChIKeyPXTJPRXHLSAXRF-DCJHBVQXSA-N
XLogP6.00
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Related Compounds

(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1,2-Difluoro-4-{[(4-fluorobenzoyl)oxy]ethanimidoyl}benzene
CID 9583125
[(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)-Diethyl 4,4'-(ethene-1,2-diyl)dibenzoate
CID 5818438
methyl (E)-3-methoxy-2-[2-[[(E)-1-[2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 44368964
1,4-Benzenedicarboxylic acid, 1-[[4-(methoxycarbonyl)phenyl]methyl] 4-methyl ester
CID 108695
Benzoic acid, 4-(trifluoromethyl)-, phenylmethyl ester
CID 599298
Benzoic acid, (4-(trifluoromethyl)phenyl)methyl ester
CID 57253318
(4-Methoxycarbonylphenyl)methyl 3-(trifluoromethyl)benzoate
CID 2367104
[(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)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate (CID 138967504) is [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate is C=CCOC(=O)C(=C\C(C)=C\c1ccccc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is PXTJPRXHLSAXRF-DCJHBVQXSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-4-14-32-24(31)22(16-17(2)15-19-8-6-5-7-9-19)18(3)29-33-23(30)20-10-12-21(13-11-20)25(26,27)28/h4-13,15-16H,1,14H2,2-3H3/b17-15+,22-16-,29-18+.
What are the key properties of [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 457.45 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138967504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).