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

C21H20Cl2N2O3 — CID 89489363

IUPAC1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H20Cl2N2O3/c22-17-9-8-14(11-18(17)23)7-4-10-24-20(27)16-13-25(21(28)19(16)26)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,26H,4,7,10,12-13H2,(H,24,27)
InChIKeyIFCSKMSIGRSOKT-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.90
Rot. Bonds7

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

1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489363) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489363
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H20Cl2N2O3/c22-17-9-8-14(11-18(17)23)7-4-10-24-20(27)16-13-25(21(28)19(16)26)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,26H,4,7,10,12-13H2,(H,24,27)
InChIKeyIFCSKMSIGRSOKT-UHFFFAOYSA-N
XLogP3.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.90
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 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489363) is 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is IFCSKMSIGRSOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c22-17-9-8-14(11-18(17)23)7-4-10-24-20(27)16-13-25(21(28)19(16)26)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,26H,4,7,10,12-13H2,(H,24,27).
What are the key properties of 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).