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

C22H22Cl2N2O3 — CID 89489364

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C22H22Cl2N2O3/c23-18-9-8-16(13-19(18)24)7-4-11-25-21(28)17-14-26(22(29)20(17)27)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,27H,4,7,10-12,14H2,(H,25,28)
InChIKeyPMUZLGKZOKHVAZ-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.94
Rot. Bonds8

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

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide (PubChem CID 89489364) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide
PubChem CID89489364
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C22H22Cl2N2O3/c23-18-9-8-16(13-19(18)24)7-4-11-25-21(28)17-14-26(22(29)20(17)27)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,27H,4,7,10-12,14H2,(H,25,28)
InChIKeyPMUZLGKZOKHVAZ-UHFFFAOYSA-N
XLogP3.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.94
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-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide (CID 89489364) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2)C1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
The InChIKey is PMUZLGKZOKHVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c23-18-9-8-16(13-19(18)24)7-4-11-25-21(28)17-14-26(22(29)20(17)27)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,27H,4,7,10-12,14H2,(H,25,28).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide has a molecular weight of 433.34 g/mol, XLogP of 3.94, 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-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).