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

C17H11F5N2O3 — CID 54255767

IUPACethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H11F5N2O3/c1-2-27-17(26)10(7-24-12-4-3-8(18)6-23-12)16(25)9-5-11(19)14(21)15(22)13(9)20/h3-7,10H,2H2,1H3/b24-7+
InChIKeyQZYMWQBJKFAOTQ-HCBMXOAHSA-N
MW386.28 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (PubChem CID 54255767) has the molecular formula C17H11F5N2O3 and a molecular weight of 386.28 g/mol. Its IUPAC name is ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
PubChem CID54255767
Molecular FormulaC17H11F5N2O3
Molecular Weight386.28 g/mol
Exact Mass386.07
IUPAC Nameethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H11F5N2O3/c1-2-27-17(26)10(7-24-12-4-3-8(18)6-23-12)16(25)9-5-11(19)14(21)15(22)13(9)20/h3-7,10H,2H2,1H3/b24-7+
InChIKeyQZYMWQBJKFAOTQ-HCBMXOAHSA-N
XLogP3.54
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.54
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': 'halogenated_ring_2', '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
[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
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
3-(3,5-Difluorobenzoyl)pyridin-2-amine
CID 64088648
Ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
CID 134867492
3-Carboxy-4-oxo-1,8-naphthyridine
CID 69490764
Ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate
CID 10108096
Ethyl 6,7-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 10831553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (CID 54255767) is ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cn1)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The InChIKey is QZYMWQBJKFAOTQ-HCBMXOAHSA-N. The full InChI is InChI=1S/C17H11F5N2O3/c1-2-27-17(26)10(7-24-12-4-3-8(18)6-23-12)16(25)9-5-11(19)14(21)15(22)13(9)20/h3-7,10H,2H2,1H3/b24-7+.
What are the key properties of ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate has a molecular weight of 386.28 g/mol, XLogP of 3.54, 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-(2,3,4,5-tetrafluorophenyl)propanoate is sourced from PubChem (CID 54255767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).