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

C21H19Cl3N2O3 — CID 89489403

IUPAC1-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H19Cl3N2O3/c22-15-5-1-3-14(9-15)11-26-12-16(19(27)21(26)29)20(28)25-8-2-4-13-6-7-17(23)18(24)10-13/h1,3,5-7,9-10,27H,2,4,8,11-12H2,(H,25,28)
InChIKeyPKXYIAQHQHIJLQ-UHFFFAOYSA-N
MW453.75 g/mol
LogP4.55
Rot. Bonds7

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

1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489403) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489403
Molecular FormulaC21H19Cl3N2O3
Molecular Weight453.75 g/mol
Exact Mass452.05
IUPAC Name1-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H19Cl3N2O3/c22-15-5-1-3-14(9-15)11-26-12-16(19(27)21(26)29)20(28)25-8-2-4-13-6-7-17(23)18(24)10-13/h1,3,5-7,9-10,27H,2,4,8,11-12H2,(H,25,28)
InChIKeyPKXYIAQHQHIJLQ-UHFFFAOYSA-N
XLogP4.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 54.55
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-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489403) is 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is PKXYIAQHQHIJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3/c22-15-5-1-3-14(9-15)11-26-12-16(19(27)21(26)29)20(28)25-8-2-4-13-6-7-17(23)18(24)10-13/h1,3,5-7,9-10,27H,2,4,8,11-12H2,(H,25,28).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 453.75 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).