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

C18H22Cl2N2O4 — CID 89489396

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESCCOCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C18H22Cl2N2O4/c1-2-26-9-8-22-11-13(16(23)18(22)25)17(24)21-7-3-4-12-5-6-14(19)15(20)10-12/h5-6,10,23H,2-4,7-9,11H2,1H3,(H,21,24)
InChIKeyDOZMPSSSIAVVGL-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.73
Rot. Bonds9

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

N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489396) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489396
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESCCOCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C18H22Cl2N2O4/c1-2-26-9-8-22-11-13(16(23)18(22)25)17(24)21-7-3-4-12-5-6-14(19)15(20)10-12/h5-6,10,23H,2-4,7-9,11H2,1H3,(H,21,24)
InChIKeyDOZMPSSSIAVVGL-UHFFFAOYSA-N
XLogP2.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-1-methyl-5-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid [3-(3,4-dichlorophenyl)-propyl]-amide
CID 54704622
N-(4-(3,4-dichlorophenyl)butan-2-yl)-1-ethyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxamide
CID 86728184
N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489281
2-cyclopropyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489291
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 89489300
1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489363
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489436
N-[2-(3,4-dichlorophenyl)ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90302407
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide
CID 90314195
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90315018
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-pyrrole-3-carboxamide
CID 90315177
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 90342616

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489396) is N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is CCOCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is DOZMPSSSIAVVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-2-26-9-8-22-11-13(16(23)18(22)25)17(24)21-7-3-4-12-5-6-14(19)15(20)10-12/h5-6,10,23H,2-4,7-9,11H2,1H3,(H,21,24).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 401.29 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-1-(2-ethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).