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

C20H26Cl2N2O3 — CID 89489281

IUPACN-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CC(C)(C)C
InChIInChI=1S/C20H26Cl2N2O3/c1-20(2,3)11-15-16(17(25)19(27)24(15)4)18(26)23-9-5-6-12-7-8-13(21)14(22)10-12/h7-8,10,15,25H,5-6,9,11H2,1-4H3,(H,23,26)
InChIKeyBONIRPMJEKDABR-UHFFFAOYSA-N
MW413.35 g/mol
LogP4.13
Rot. Bonds6

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

N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489281) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489281
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CC(C)(C)C
InChIInChI=1S/C20H26Cl2N2O3/c1-20(2,3)11-15-16(17(25)19(27)24(15)4)18(26)23-9-5-6-12-7-8-13(21)14(22)10-12/h7-8,10,15,25H,5-6,9,11H2,1-4H3,(H,23,26)
InChIKeyBONIRPMJEKDABR-UHFFFAOYSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.13
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]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 89489281) is N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CC(C)(C)C.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is BONIRPMJEKDABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3/c1-20(2,3)11-15-16(17(25)19(27)24(15)4)18(26)23-9-5-6-12-7-8-13(21)14(22)10-12/h7-8,10,15,25H,5-6,9,11H2,1-4H3,(H,23,26).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 4.13, 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]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).