ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate

C17H10Cl2F4N2O3 — CID 57156081

IUPACethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate
SMILESCCOC(=O)C(/C=N/c1c(F)cc(F)cc1F)C(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C17H10Cl2F4N2O3/c1-2-28-17(27)9(6-24-13-10(21)3-7(20)4-11(13)22)14(26)8-5-12(23)16(19)25-15(8)18/h3-6,9H,2H2,1H3/b24-6+
InChIKeyYZAWNLKUQSTASH-GFXGDVFHSA-N
MW437.18 g/mol
LogP4.71
Rot. Bonds6

About ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate (PubChem CID 57156081) has the molecular formula C17H10Cl2F4N2O3 and a molecular weight of 437.18 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate
PubChem CID57156081
Molecular FormulaC17H10Cl2F4N2O3
Molecular Weight437.18 g/mol
Exact Mass436.00
IUPAC Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate
SMILESCCOC(=O)C(/C=N/c1c(F)cc(F)cc1F)C(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C17H10Cl2F4N2O3/c1-2-28-17(27)9(6-24-13-10(21)3-7(20)4-11(13)22)14(26)8-5-12(23)16(19)25-15(8)18/h3-6,9H,2H2,1H3/b24-6+
InChIKeyYZAWNLKUQSTASH-GFXGDVFHSA-N
XLogP4.71
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.18
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,6-dichloro-5-fluoro-beta-oxo-3-pyridinepropionate
CID 2733708
Ethyl 3-(2-chloropyridin-3-yl)-3-oxopropanoate
CID 18331317
Propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 73346191
Ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 73353775
ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate
CID 10783056
1,3-Diethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)carbonyl]propanedioate
CID 13654923
Ethyl 2,6-dichloro-alpha-diazo-5-fluoro-beta-oxo-3-pyridinepropanoate
CID 101590834
ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 11110433
3-O-tert-butyl 1-O-ethyl 2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)propanedioate
CID 13606506
Ethyl 3-(2-chloro-6,7-difluoro-3-quinolyl)-3-oxopropionate
CID 14853337
ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14853338
Ethyl 7-chloro-8-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate?
The IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate (CID 57156081) is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate is CCOC(=O)C(/C=N/c1c(F)cc(F)cc1F)C(=O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate?
The InChIKey is YZAWNLKUQSTASH-GFXGDVFHSA-N. The full InChI is InChI=1S/C17H10Cl2F4N2O3/c1-2-28-17(27)9(6-24-13-10(21)3-7(20)4-11(13)22)14(26)8-5-12(23)16(19)25-15(8)18/h3-6,9H,2H2,1H3/b24-6+.
What are the key properties of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate?
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate has a molecular weight of 437.18 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate is sourced from PubChem (CID 57156081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).