ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate

C17H11Cl3F2N2O3 — CID 54230985

IUPACethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1cnc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H11Cl3F2N2O3/c1-2-27-17(26)10(7-23-12-4-3-8(21)5-11(12)22)15(25)9-6-24-16(20)14(19)13(9)18/h3-7,10H,2H2,1H3/b23-7+
InChIKeyQJFZDSCSLLLGOQ-HCGXMYGOSA-N
MW435.64 g/mol
LogP5.08
Rot. Bonds6

About ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate

ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate (PubChem CID 54230985) has the molecular formula C17H11Cl3F2N2O3 and a molecular weight of 435.64 g/mol. Its IUPAC name is ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
PubChem CID54230985
Molecular FormulaC17H11Cl3F2N2O3
Molecular Weight435.64 g/mol
Exact Mass433.98
IUPAC Nameethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1cnc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H11Cl3F2N2O3/c1-2-27-17(26)10(7-23-12-4-3-8(21)5-11(12)22)15(25)9-6-24-16(20)14(19)13(9)18/h3-7,10H,2H2,1H3/b23-7+
InChIKeyQJFZDSCSLLLGOQ-HCGXMYGOSA-N
XLogP5.08
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 55.08
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 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
Methyl 3-(4,6-dichloropyridin-3-yl)-3-oxopropanoate
CID 155977710
Ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
CID 134867492
Ethyl 7-chloro-8-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973141
7,8Dichloro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 18973143
Ethyl 7,8-dichloro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973147
Ethyl 7,8-dichloro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973167
7,8-Dichloro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylic acid
CID 18973187
Ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973193
Diethyl 2-chloro-2-(6-chloro-5-fluoropyridine-3-carbonyl)propanedioate
CID 20142449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
The IUPAC name of ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate (CID 54230985) is ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1cnc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
The InChIKey is QJFZDSCSLLLGOQ-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H11Cl3F2N2O3/c1-2-27-17(26)10(7-23-12-4-3-8(21)5-11(12)22)15(25)9-6-24-16(20)14(19)13(9)18/h3-7,10H,2H2,1H3/b23-7+.
What are the key properties of ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate?
ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate has a molecular weight of 435.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate is sourced from PubChem (CID 54230985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).