1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole

C20H29ClN2 — CID 57259323

IUPAC1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole
SMILESCCCCCCCN1C=CN(CC=CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H29ClN2/c1-2-3-4-5-7-14-22-16-17-23(18-22)15-8-6-9-19-10-12-20(21)13-11-19/h6,8,10-13,16-17H,2-5,7,9,14-15,18H2,1H3
InChIKeyOIOLIEYKJKUXGW-UHFFFAOYSA-N
MW332.92 g/mol
LogP5.46
Rot. Bonds10

About 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole

1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole (PubChem CID 57259323) has the molecular formula C20H29ClN2 and a molecular weight of 332.92 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole
PubChem CID57259323
Molecular FormulaC20H29ClN2
Molecular Weight332.92 g/mol
Exact Mass332.20
IUPAC Name1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole
SMILESCCCCCCCN1C=CN(CC=CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H29ClN2/c1-2-3-4-5-7-14-22-16-17-23(18-22)15-8-6-9-19-10-12-20(21)13-11-19/h6,8,10-13,16-17H,2-5,7,9,14-15,18H2,1H3
InChIKeyOIOLIEYKJKUXGW-UHFFFAOYSA-N
XLogP5.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole 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 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole?
The IUPAC name of 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole (CID 57259323) is 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole.
What is the SMILES notation for 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole?
The canonical SMILES for 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole is CCCCCCCN1C=CN(CC=CCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole?
The InChIKey is OIOLIEYKJKUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2/c1-2-3-4-5-7-14-22-16-17-23(18-22)15-8-6-9-19-10-12-20(21)13-11-19/h6,8,10-13,16-17H,2-5,7,9,14-15,18H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole?
1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole has a molecular weight of 332.92 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)but-2-enyl]-3-heptyl-2H-imidazole is sourced from PubChem (CID 57259323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).