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

C16H18Cl2N2O3 — CID 89489436

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C16H18Cl2N2O3/c1-2-20-9-11(14(21)16(20)23)15(22)19-7-3-4-10-5-6-12(17)13(18)8-10/h5-6,8,21H,2-4,7,9H2,1H3,(H,19,22)
InChIKeyXSAYCGVVGASIFW-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.72
Rot. Bonds6

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

N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489436) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489436
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C16H18Cl2N2O3/c1-2-20-9-11(14(21)16(20)23)15(22)19-7-3-4-10-5-6-12(17)13(18)8-10/h5-6,8,21H,2-4,7,9H2,1H3,(H,19,22)
InChIKeyXSAYCGVVGASIFW-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.72
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]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489436) is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is XSAYCGVVGASIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3/c1-2-20-9-11(14(21)16(20)23)15(22)19-7-3-4-10-5-6-12(17)13(18)8-10/h5-6,8,21H,2-4,7,9H2,1H3,(H,19,22).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 357.24 g/mol, XLogP of 2.72, 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]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).