[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C22H18Cl2N2O5 — CID 3920370

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18Cl2N2O5/c1-12-9-15(17(27)11-31-22(28)21-16(23)4-6-20(24)25-21)13(2)26(12)14-3-5-18-19(10-14)30-8-7-29-18/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLBMVWSVUOYXTKY-UHFFFAOYSA-N
MW461.30 g/mol
LogP4.61
Rot. Bonds5

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 3920370) has the molecular formula C22H18Cl2N2O5 and a molecular weight of 461.30 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID3920370
Molecular FormulaC22H18Cl2N2O5
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18Cl2N2O5/c1-12-9-15(17(27)11-31-22(28)21-16(23)4-6-20(24)25-21)13(2)26(12)14-3-5-18-19(10-14)30-8-7-29-18/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLBMVWSVUOYXTKY-UHFFFAOYSA-N
XLogP4.61
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18204796
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 18229075
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558577
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498116
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646462
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4831182
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4838795
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate
CID 56800284

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 3920370) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is LBMVWSVUOYXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5/c1-12-9-15(17(27)11-31-22(28)21-16(23)4-6-20(24)25-21)13(2)26(12)14-3-5-18-19(10-14)30-8-7-29-18/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 461.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 3920370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).