ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C19H16F3NO3 — CID 152773665

IUPACethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H16F3NO3/c1-2-26-18(25)15(16(23)12-6-4-3-5-7-12)17(24)13-8-10-14(11-9-13)19(20,21)22/h3-11,23-24H,2H2,1H3/b17-15?,23-16+
InChIKeyKKAHUFNXCSJUMS-ZULOMZGRSA-N
MW363.34 g/mol
LogP4.61
Rot. Bonds5

About ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 152773665) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID152773665
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Nameethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H16F3NO3/c1-2-26-18(25)15(16(23)12-6-4-3-5-7-12)17(24)13-8-10-14(11-9-13)19(20,21)22/h3-11,23-24H,2H2,1H3/b17-15?,23-16+
InChIKeyKKAHUFNXCSJUMS-ZULOMZGRSA-N
XLogP4.61
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate
CID 135524348
[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 135075265
[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138967504
ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate
CID 138970647
2,2,2-Trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
CID 139050187
4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid
CID 163644620
methyl (2E)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate
CID 135419000
methyl (2Z)-2-[hydroxy-[4-(trifluoromethyl)phenyl]methylidene]-3-methyliminobutanoate
CID 135624199
2-propan-2-yloxy-3-[3-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic Acid
CID 11281669
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
CID 24950429
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid
CID 87718315
ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate
CID 123470868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 152773665) is ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is [H]/N=C(/C(C(=O)OCC)=C(O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KKAHUFNXCSJUMS-ZULOMZGRSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-2-26-18(25)15(16(23)12-6-4-3-5-7-12)17(24)13-8-10-14(11-9-13)19(20,21)22/h3-11,23-24H,2H2,1H3/b17-15?,23-16+.
What are the key properties of ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenecarboximidoyl)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 152773665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).