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

C19H21ClN2O5 — CID 8510732

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-6-26-19(25)16-12(5)22-11(4)15(16)13(23)8-27-18(24)14-9(2)7-10(3)21-17(14)20/h7,22H,6,8H2,1-5H3
InChIKeyOPXJFVRROYPECS-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.51
Rot. Bonds6

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

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510732) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510732
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-6-26-19(25)16-12(5)22-11(4)15(16)13(23)8-27-18(24)14-9(2)7-10(3)21-17(14)20/h7,22H,6,8H2,1-5H3
InChIKeyOPXJFVRROYPECS-UHFFFAOYSA-N
XLogP3.51
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2078660
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676604
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511643
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575758
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510732) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(C)cc(C)nc1Cl.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is OPXJFVRROYPECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-6-26-19(25)16-12(5)22-11(4)15(16)13(23)8-27-18(24)14-9(2)7-10(3)21-17(14)20/h7,22H,6,8H2,1-5H3.
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).