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

C19H16F3NO3 — CID 135957282

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

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

ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate (PubChem CID 135957282) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate
PubChem CID135957282
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Nameethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate
SMILES[H]/N=C(C(/C(=O)OCC)=C(\O)c1ccccc1)\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c1-2-26-18(25)15(17(24)13-6-4-3-5-7-13)16(23)12-8-10-14(11-9-12)19(20,21)22/h3-11,23-24H,2H2,1H3/b17-15+,23-16+
InChIKeyQFEPCMNOZBLPGS-XYKMIDAESA-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

Benzyl (2e)-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5(4h)-ylidene]ethanoate
CID 129839354
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
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
ethyl (Z)-2-(3-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoate
CID 136000864
2-[Amino-(4-fluoro-phenyl)-methylene]-3-oxo-butyric acid ethyl ester
CID 136414288
2-[Amino-(2-fluoro-phenyl)-methylene]-3-oxo-butyric acid ethyl ester
CID 136414290
8-[(E)-N-[[4-(4-fluorophenyl)phenyl]methoxy]-C-propylcarbonimidoyl]-9-hydroxy-6-oxaspiro[4.5]dec-8-en-7-one
CID 136471418
8-[N-[[4-(4-fluorophenyl)phenyl]methoxy]-C-propylcarbonimidoyl]-9-hydroxy-6-oxaspiro[4.5]dec-8-en-7-one
CID 136472381

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate (CID 135957282) is ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate is [H]/N=C(C(/C(=O)OCC)=C(\O)c1ccccc1)\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate?
The InChIKey is QFEPCMNOZBLPGS-XYKMIDAESA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-2-26-18(25)15(17(24)13-6-4-3-5-7-13)16(23)12-8-10-14(11-9-12)19(20,21)22/h3-11,23-24H,2H2,1H3/b17-15+,23-16+.
What are the key properties of ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate?
ethyl (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]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 (E)-3-hydroxy-3-phenyl-2-[4-(trifluoromethyl)benzenecarboximidoyl]prop-2-enoate is sourced from PubChem (CID 135957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).