ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate

C18H14F4N2O3 — CID 54170078

IUPACethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)C(=O)c1cc(F)c(F)c(C)c1F
InChIInChI=1S/C18H14F4N2O3/c1-3-27-18(26)12(8-24-14-5-4-10(19)7-23-14)17(25)11-6-13(20)16(22)9(2)15(11)21/h4-8,12H,3H2,1-2H3/b24-8+
InChIKeyOUJSBBZCXFJCTC-KTZMUZOWSA-N
MW382.31 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate

ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate (PubChem CID 54170078) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate
PubChem CID54170078
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Nameethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)C(=O)c1cc(F)c(F)c(C)c1F
InChIInChI=1S/C18H14F4N2O3/c1-3-27-18(26)12(8-24-14-5-4-10(19)7-23-14)17(25)11-6-13(20)16(22)9(2)15(11)21/h4-8,12H,3H2,1-2H3/b24-8+
InChIKeyOUJSBBZCXFJCTC-KTZMUZOWSA-N
XLogP3.71
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1-Oxo-1-phenylpropan-2-yl) 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285159
Phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9104185
[2-(4-Fluorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 8933262
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16289937
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16289938
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16290090
[2-(4-Ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 8933132
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9464208
Ethyl 2-(4-fluorophenyl)-3-oxo-3-(4-pyridyl)-propionate
CID 18767876
2-[2-(Benzhydrylidene-amino)-3-fluoropyridin-4-ylmethyl]-3-oxobutanoic acid ethyl ester
CID 59139286
Ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
CID 134867492
Ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate
CID 10108096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate?
The IUPAC name of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate (CID 54170078) is ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cn1)C(=O)c1cc(F)c(F)c(C)c1F.
What is the InChIKey of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate?
The InChIKey is OUJSBBZCXFJCTC-KTZMUZOWSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c1-3-27-18(26)12(8-24-14-5-4-10(19)7-23-14)17(25)11-6-13(20)16(22)9(2)15(11)21/h4-8,12H,3H2,1-2H3/b24-8+.
What are the key properties of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate?
ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate has a molecular weight of 382.31 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate is sourced from PubChem (CID 54170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).