2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C21H19Cl3N2O3 — CID 89489304

IUPAC2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1c1ccccc1Cl
InChIInChI=1S/C21H19Cl3N2O3/c1-26-18(13-6-2-3-7-14(13)22)17(19(27)21(26)29)20(28)25-10-4-5-12-8-9-15(23)16(24)11-12/h2-3,6-9,11,18,27H,4-5,10H2,1H3,(H,25,28)
InChIKeyPXPCFJPTVIKQQG-UHFFFAOYSA-N
MW453.75 g/mol
LogP4.72
Rot. Bonds6

About 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489304) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489304
Molecular FormulaC21H19Cl3N2O3
Molecular Weight453.75 g/mol
Exact Mass452.05
IUPAC Name2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1c1ccccc1Cl
InChIInChI=1S/C21H19Cl3N2O3/c1-26-18(13-6-2-3-7-14(13)22)17(19(27)21(26)29)20(28)25-10-4-5-12-8-9-15(23)16(24)11-12/h2-3,6-9,11,18,27H,4-5,10H2,1H3,(H,25,28)
InChIKeyPXPCFJPTVIKQQG-UHFFFAOYSA-N
XLogP4.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 89489304) is 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is PXPCFJPTVIKQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3/c1-26-18(13-6-2-3-7-14(13)22)17(19(27)21(26)29)20(28)25-10-4-5-12-8-9-15(23)16(24)11-12/h2-3,6-9,11,18,27H,4-5,10H2,1H3,(H,25,28).
What are the key properties of 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 453.75 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).