ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate

C17H11Cl2F3N2O3 — CID 54221721

IUPACethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1cnc(Cl)c(F)c1Cl
InChIInChI=1S/C17H11Cl2F3N2O3/c1-2-27-17(26)10(7-23-12-4-3-8(20)5-11(12)21)15(25)9-6-24-16(19)14(22)13(9)18/h3-7,10H,2H2,1H3/b23-7+
InChIKeyQDBDLAROMHYRFH-HCGXMYGOSA-N
MW419.19 g/mol
LogP4.57
Rot. Bonds6

About ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate

ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate (PubChem CID 54221721) has the molecular formula C17H11Cl2F3N2O3 and a molecular weight of 419.19 g/mol. Its IUPAC name is ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
PubChem CID54221721
Molecular FormulaC17H11Cl2F3N2O3
Molecular Weight419.19 g/mol
Exact Mass418.01
IUPAC Nameethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1cnc(Cl)c(F)c1Cl
InChIInChI=1S/C17H11Cl2F3N2O3/c1-2-27-17(26)10(7-23-12-4-3-8(20)5-11(12)21)15(25)9-6-24-16(19)14(22)13(9)18/h3-7,10H,2H2,1H3/b23-7+
InChIKeyQDBDLAROMHYRFH-HCGXMYGOSA-N
XLogP4.57
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 54.57
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'}

Analyze ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 3-oxo-3-(pyridin-3-yl)propanoate
CID 222197
Ethyl 3-(2-chloropyridin-3-yl)-3-oxopropanoate
CID 18331317
Ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 73353774
Ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 73356841
Propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 73356842
Methyl 3-(4,6-dichloropyridin-3-yl)-3-oxopropanoate
CID 155977710
Ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
CID 134867492
Ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate
CID 177462142
Ethyl-4-(2-pyridyl)-2-benzoylbutyrate
CID 20156557
Ethyl 1-(3-fluoro-4-pyridyl)-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
CID 10617686
Ethyl 6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxylate
CID 13773019
ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14853338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate (CID 54221721) is ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1cnc(Cl)c(F)c1Cl.
What is the InChIKey of ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
The InChIKey is QDBDLAROMHYRFH-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O3/c1-2-27-17(26)10(7-23-12-4-3-8(20)5-11(12)21)15(25)9-6-24-16(19)14(22)13(9)18/h3-7,10H,2H2,1H3/b23-7+.
What are the key properties of ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate has a molecular weight of 419.19 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate is sourced from PubChem (CID 54221721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).