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

C23H24Cl2N2O3 — CID 89480141

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide
SMILESCN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CCc1ccccc1
InChIInChI=1S/C23H24Cl2N2O3/c1-27-19(12-10-15-6-3-2-4-7-15)20(21(28)23(27)30)22(29)26-13-5-8-16-9-11-17(24)18(25)14-16/h2-4,6-7,9,11,14,19,28H,5,8,10,12-13H2,1H3,(H,26,29)
InChIKeyMAUGSSVAAPHQJV-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.33
Rot. Bonds8

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

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide (PubChem CID 89480141) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide
PubChem CID89480141
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide
SMILESCN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CCc1ccccc1
InChIInChI=1S/C23H24Cl2N2O3/c1-27-19(12-10-15-6-3-2-4-7-15)20(21(28)23(27)30)22(29)26-13-5-8-16-9-11-17(24)18(25)14-16/h2-4,6-7,9,11,14,19,28H,5,8,10,12-13H2,1H3,(H,26,29)
InChIKeyMAUGSSVAAPHQJV-UHFFFAOYSA-N
XLogP4.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.33
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-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide (CID 89480141) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide is CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CCc1ccccc1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
The InChIKey is MAUGSSVAAPHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-27-19(12-10-15-6-3-2-4-7-15)20(21(28)23(27)30)22(29)26-13-5-8-16-9-11-17(24)18(25)14-16/h2-4,6-7,9,11,14,19,28H,5,8,10,12-13H2,1H3,(H,26,29).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide has a molecular weight of 447.36 g/mol, XLogP of 4.33, 8 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-methyl-5-oxo-2-(2-phenylethyl)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89480141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).