2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one

C21H20Cl3NO — CID 15240656

IUPAC2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)c(Cl)c(Cl)c2)C1C
InChIInChI=1S/C21H20Cl3NO/c1-12-13(2)25(20(26)18(12)14-8-6-5-7-9-14)21(3,4)15-10-16(22)19(24)17(23)11-15/h5-11,13H,1-4H3
InChIKeyXFYAUQNDRBFHLO-UHFFFAOYSA-N
MW408.76 g/mol
LogP6.59
Rot. Bonds3

About 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one

2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one (PubChem CID 15240656) has the molecular formula C21H20Cl3NO and a molecular weight of 408.76 g/mol. Its IUPAC name is 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one
PubChem CID15240656
Molecular FormulaC21H20Cl3NO
Molecular Weight408.76 g/mol
Exact Mass407.06
IUPAC Name2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)c(Cl)c(Cl)c2)C1C
InChIInChI=1S/C21H20Cl3NO/c1-12-13(2)25(20(26)18(12)14-8-6-5-7-9-14)21(3,4)15-10-16(22)19(24)17(23)11-15/h5-11,13H,1-4H3
InChIKeyXFYAUQNDRBFHLO-UHFFFAOYSA-N
XLogP6.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one?
The IUPAC name of 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one (CID 15240656) is 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one?
The canonical SMILES for 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)c(Cl)c(Cl)c2)C1C.
What is the InChIKey of 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one?
The InChIKey is XFYAUQNDRBFHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3NO/c1-12-13(2)25(20(26)18(12)14-8-6-5-7-9-14)21(3,4)15-10-16(22)19(24)17(23)11-15/h5-11,13H,1-4H3.
What are the key properties of 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one?
2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one has a molecular weight of 408.76 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-phenyl-1-[2-(3,4,5-trichlorophenyl)propan-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 15240656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).