[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H21ClN2O5 — CID 4802056

IUPAC[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1C
InChIInChI=1S/C24H21ClN2O5/c1-13-21(15(3)28)14(2)26-22(13)24(31)32-12-20(29)27-19-10-9-17(25)11-18(19)23(30)16-7-5-4-6-8-16/h4-11,26H,12H2,1-3H3,(H,27,29)
InChIKeyXEPFNKFGAXCCOA-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.51
Rot. Bonds7

About [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4802056) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4802056
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1C
InChIInChI=1S/C24H21ClN2O5/c1-13-21(15(3)28)14(2)26-22(13)24(31)32-12-20(29)27-19-10-9-17(25)11-18(19)23(30)16-7-5-4-6-8-16/h4-11,26H,12H2,1-3H3,(H,27,29)
InChIKeyXEPFNKFGAXCCOA-UHFFFAOYSA-N
XLogP4.51
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate 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-(5-chloro-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4178490
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55465503
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500473
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699600
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
[2-(2-cyanoanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597698
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448979
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662150
[2-(3-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597455
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191710
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5057113
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4802056) is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1C.
What is the InChIKey of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XEPFNKFGAXCCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-13-21(15(3)28)14(2)26-22(13)24(31)32-12-20(29)27-19-10-9-17(25)11-18(19)23(30)16-7-5-4-6-8-16/h4-11,26H,12H2,1-3H3,(H,27,29).
What are the key properties of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 452.89 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4802056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).