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

C21H20Cl2N2O3 — CID 90306327

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C21H20Cl2N2O3/c1-13-4-7-15(8-5-13)25-12-16(19(26)21(25)28)20(27)24-10-2-3-14-6-9-17(22)18(23)11-14/h4-9,11,26H,2-3,10,12H2,1H3,(H,24,27)
InChIKeyIEEMYMBFGKTPRI-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.21
Rot. Bonds6

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

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90306327) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90306327
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C21H20Cl2N2O3/c1-13-4-7-15(8-5-13)25-12-16(19(26)21(25)28)20(27)24-10-2-3-14-6-9-17(22)18(23)11-14/h4-9,11,26H,2-3,10,12H2,1H3,(H,24,27)
InChIKeyIEEMYMBFGKTPRI-UHFFFAOYSA-N
XLogP4.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.21
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 N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide (CID 90306327) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is IEEMYMBFGKTPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-13-4-7-15(8-5-13)25-12-16(19(26)21(25)28)20(27)24-10-2-3-14-6-9-17(22)18(23)11-14/h4-9,11,26H,2-3,10,12H2,1H3,(H,24,27).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90306327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).