[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C23H23N3O6 — CID 27540072

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C)n(Cc3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O6/c1-15-11-19(16(2)25(15)13-17-7-5-4-6-8-17)23(28)32-14-22(27)24-20-10-9-18(31-3)12-21(20)26(29)30/h4-12H,13-14H2,1-3H3,(H,24,27)
InChIKeyLREATVSPJRLADN-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.87
Rot. Bonds8

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 27540072) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID27540072
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C)n(Cc3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O6/c1-15-11-19(16(2)25(15)13-17-7-5-4-6-8-17)23(28)32-14-22(27)24-20-10-9-18(31-3)12-21(20)26(29)30/h4-12H,13-14H2,1-3H3,(H,24,27)
InChIKeyLREATVSPJRLADN-UHFFFAOYSA-N
XLogP3.87
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672322
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 27540072) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc(C)n(Cc3ccccc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LREATVSPJRLADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-15-11-19(16(2)25(15)13-17-7-5-4-6-8-17)23(28)32-14-22(27)24-20-10-9-18(31-3)12-21(20)26(29)30/h4-12H,13-14H2,1-3H3,(H,24,27).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 27540072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).