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

C18H13Cl2F3N2O3 — CID 54245445

IUPACethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1c(Cl)nc(Cl)c(F)c1C
InChIInChI=1S/C18H13Cl2F3N2O3/c1-3-28-18(27)10(7-24-12-5-4-9(21)6-11(12)22)15(26)13-8(2)14(23)17(20)25-16(13)19/h4-7,10H,3H2,1-2H3/b24-7+
InChIKeyQSYSTJDNBMFCQP-HCBMXOAHSA-N
MW433.21 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate (PubChem CID 54245445) has the molecular formula C18H13Cl2F3N2O3 and a molecular weight of 433.21 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
PubChem CID54245445
Molecular FormulaC18H13Cl2F3N2O3
Molecular Weight433.21 g/mol
Exact Mass432.03
IUPAC Nameethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1c(Cl)nc(Cl)c(F)c1C
InChIInChI=1S/C18H13Cl2F3N2O3/c1-3-28-18(27)10(7-24-12-5-4-9(21)6-11(12)22)15(26)13-8(2)14(23)17(20)25-16(13)19/h4-7,10H,3H2,1-2H3/b24-7+
InChIKeyQSYSTJDNBMFCQP-HCBMXOAHSA-N
XLogP4.88
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 54.88
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
1,3-Diethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)carbonyl]propanedioate
CID 13654923
Ethyl 3-(2-chloro-6,7-difluoro-3-quinolyl)-3-oxopropionate
CID 14853337
Ethyl 2,6-dichloro-5-fluoro-4-methyl-I(2)-oxo-3-pyridinepropanoate
CID 15130382
Ethyl 7-chloro-8-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973141
Ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,6-naphthyridine-3-carboxylate
CID 18973193
2-(2,6-Dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-(4-fluorophenyl)iminoprop-2-enoic acid
CID 21644855
Ethyl 3-(2,6-dichloro-4-ethyl-5-fluoro-3-pyridinyl)-3-oxopropanoate
CID 21644861
Ethyl 3-(6-chloro-3-pyridyl)-3-oxo-2-((4-(trifluoromethyl)phenyl)methyl)propionate
CID 22262302
Ethyl 2-(tert-butyliminomethyl)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
CID 53738236
2-(2,6-Dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 53745770

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate (CID 54245445) is ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1F)C(=O)c1c(Cl)nc(Cl)c(F)c1C.
What is the InChIKey of ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
The InChIKey is QSYSTJDNBMFCQP-HCBMXOAHSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3/c1-3-28-18(27)10(7-24-12-5-4-9(21)6-11(12)22)15(26)13-8(2)14(23)17(20)25-16(13)19/h4-7,10H,3H2,1-2H3/b24-7+.
What are the key properties of ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate?
ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate has a molecular weight of 433.21 g/mol, XLogP of 4.88, 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-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate is sourced from PubChem (CID 54245445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).