[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C24H22N2O9 — CID 5129614

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H22N2O9/c1-13-7-16(14(2)25(13)15-5-6-20-23(8-15)35-12-34-20)19(27)11-33-24(28)17-9-21(31-3)22(32-4)10-18(17)26(29)30/h5-10H,11-12H2,1-4H3
InChIKeyXLKPHQWSUXNZMG-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.79
Rot. Bonds8

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 5129614) has the molecular formula C24H22N2O9 and a molecular weight of 482.45 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID5129614
Molecular FormulaC24H22N2O9
Molecular Weight482.45 g/mol
Exact Mass482.13
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H22N2O9/c1-13-7-16(14(2)25(13)15-5-6-20-23(8-15)35-12-34-20)19(27)11-33-24(28)17-9-21(31-3)22(32-4)10-18(17)26(29)30/h5-10H,11-12H2,1-4H3
InChIKeyXLKPHQWSUXNZMG-UHFFFAOYSA-N
XLogP3.79
TPSA128.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate 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

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564528
[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] 2-amino-5-chlorobenzoate
CID 18229075
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
[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-propylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2650141
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2544163
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194012
2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 4827018
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 5129614) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is XLKPHQWSUXNZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O9/c1-13-7-16(14(2)25(13)15-5-6-20-23(8-15)35-12-34-20)19(27)11-33-24(28)17-9-21(31-3)22(32-4)10-18(17)26(29)30/h5-10H,11-12H2,1-4H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 482.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 5129614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).