[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C17H14Cl4N2O5 — CID 3943120

IUPAC[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1C
InChIInChI=1S/C17H14Cl4N2O5/c1-4-27-16(25)9-6(2)13(22-7(9)3)8(24)5-28-17(26)14-11(19)10(18)12(20)15(21)23-14/h22H,4-5H2,1-3H3
InChIKeyXGVHBUVNMOJYOG-UHFFFAOYSA-N
MW468.12 g/mol
LogP4.86
Rot. Bonds6

About [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 3943120) has the molecular formula C17H14Cl4N2O5 and a molecular weight of 468.12 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID3943120
Molecular FormulaC17H14Cl4N2O5
Molecular Weight468.12 g/mol
Exact Mass465.97
IUPAC Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1C
InChIInChI=1S/C17H14Cl4N2O5/c1-4-27-16(25)9-6(2)13(22-7(9)3)8(24)5-28-17(26)14-11(19)10(18)12(20)15(21)23-14/h22H,4-5H2,1-3H3
InChIKeyXGVHBUVNMOJYOG-UHFFFAOYSA-N
XLogP4.86
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.12
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate 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 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
ethyl 5-[2-(3,5-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7467087
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916284
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2998809
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 3943120) is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is XGVHBUVNMOJYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4N2O5/c1-4-27-16(25)9-6(2)13(22-7(9)3)8(24)5-28-17(26)14-11(19)10(18)12(20)15(21)23-14/h22H,4-5H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 468.12 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 3943120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).