ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate

C22H22N2O6 — CID 512936

IUPACethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(-c2ccccc2)n(COCCO)c1-c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-2-30-22(26)18-19(16-9-5-3-6-10-16)23(15-29-14-13-25)20(21(18)24(27)28)17-11-7-4-8-12-17/h3-12,25H,2,13-15H2,1H3
InChIKeyKMDSURYOQANLOC-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.87
Rot. Bonds9

About ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate

ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate (PubChem CID 512936) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
PubChem CID512936
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(-c2ccccc2)n(COCCO)c1-c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-2-30-22(26)18-19(16-9-5-3-6-10-16)23(15-29-14-13-25)20(21(18)24(27)28)17-11-7-4-8-12-17/h3-12,25H,2,13-15H2,1H3
InChIKeyKMDSURYOQANLOC-UHFFFAOYSA-N
XLogP3.87
TPSA103.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
CID 512924
ethyl 2-amino-3-nitro-4,6-diphenylbenzoate
CID 53486536
diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931475
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
CID 14616642
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate (CID 512936) is ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate is CCOC(=O)c1c([N+](=O)[O-])c(-c2ccccc2)n(COCCO)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate?
The InChIKey is KMDSURYOQANLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-2-30-22(26)18-19(16-9-5-3-6-10-16)23(15-29-14-13-25)20(21(18)24(27)28)17-11-7-4-8-12-17/h3-12,25H,2,13-15H2,1H3.
What are the key properties of ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate?
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 512936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).