[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H20Cl2N2O4 — CID 4684298

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H20Cl2N2O4/c1-10-5-14(12(3)22(10)11(2)8-25-4)16(23)9-26-18(24)13-6-15(19)17(20)21-7-13/h5-7,11H,8-9H2,1-4H3
InChIKeySMXHSAHIAZTKNC-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.05
Rot. Bonds7

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 4684298) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID4684298
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H20Cl2N2O4/c1-10-5-14(12(3)22(10)11(2)8-25-4)16(23)9-26-18(24)13-6-15(19)17(20)21-7-13/h5-7,11H,8-9H2,1-4H3
InChIKeySMXHSAHIAZTKNC-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-chloropyridine-3-carboxylate
CID 2097500
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4283739
2-[4-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 4783395
2-[1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2121140
2-{2,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-3-yl}-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3373731
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4804299
[(2S)-1-methylpyrrolidin-2-yl]methyl 6-chloropyridine-3-carboxylate
CID 73353403
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2346498
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2364036
2-Oxo-2-(pyrrolidin-1-yl)ethyl 5,6-dichloropyridine-3-carboxylate
CID 2371964

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 4684298) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is SMXHSAHIAZTKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c1-10-5-14(12(3)22(10)11(2)8-25-4)16(23)9-26-18(24)13-6-15(19)17(20)21-7-13/h5-7,11H,8-9H2,1-4H3.
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 4684298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).