ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate

C16H13Cl2F2N3O2 — CID 54050724

IUPACethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate
SMILESCCOC(=O)C(/C=N/c1ccncc1F)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H13Cl2F2N3O2/c1-2-25-16(24)10(7-22-13-3-4-21-8-12(13)20)5-9-6-11(19)15(18)23-14(9)17/h3-4,6-8,10H,2,5H2,1H3/b22-7+
InChIKeyLSRLVEHFNRXVCX-QPJQQBGISA-N
MW388.20 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate

ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate (PubChem CID 54050724) has the molecular formula C16H13Cl2F2N3O2 and a molecular weight of 388.20 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate
PubChem CID54050724
Molecular FormulaC16H13Cl2F2N3O2
Molecular Weight388.20 g/mol
Exact Mass387.04
IUPAC Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate
SMILESCCOC(=O)C(/C=N/c1ccncc1F)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H13Cl2F2N3O2/c1-2-25-16(24)10(7-22-13-3-4-21-8-12(13)20)5-9-6-11(19)15(18)23-14(9)17/h3-4,6-8,10H,2,5H2,1H3/b22-7+
InChIKeyLSRLVEHFNRXVCX-QPJQQBGISA-N
XLogP4.19
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 3-(2-chloropyridin-3-yl)propanoate
CID 23157117
Methyl 3-(6-chloropyridin-3-yl)propanoate
CID 105452520
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(4-fluorophenyl)iminopropanoate
CID 53825440
Ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
CID 54221721
Ethyl 2-[(2,4-difluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
CID 54230985
Ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate
CID 54270432
Ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate
CID 54322278
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate
CID 54546627
Ethyl 3-[6-(2-fluorophenyl)pyridin-3-yl]propanoate
CID 68537058
(1S*,2R*,3R*)-Ethyl-2-(6-chloropyridin-3-yl)-3-(2-fluorophenyl)cyclopropanecarboxylate
CID 86721160
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)amino]prop-2-enoate
CID 88252839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate?
The IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate (CID 54050724) is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate.
What is the SMILES notation for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate?
The canonical SMILES for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate is CCOC(=O)C(/C=N/c1ccncc1F)Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate?
The InChIKey is LSRLVEHFNRXVCX-QPJQQBGISA-N. The full InChI is InChI=1S/C16H13Cl2F2N3O2/c1-2-25-16(24)10(7-22-13-3-4-21-8-12(13)20)5-9-6-11(19)15(18)23-14(9)17/h3-4,6-8,10H,2,5H2,1H3/b22-7+.
What are the key properties of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate?
ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate has a molecular weight of 388.20 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate is sourced from PubChem (CID 54050724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).