1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole

C27H28N2O — CID 16999604

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
SMILESCc1cccc(C)c1OCCCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H28N2O/c1-21-11-10-12-22(2)27(21)30-20-9-8-19-29-25-16-7-6-15-24(25)28-26(29)18-17-23-13-4-3-5-14-23/h3-7,10-18H,8-9,19-20H2,1-2H3/b18-17+
InChIKeyNHYROCDPQDRIIW-ISLYRVAYSA-N
MW396.53 g/mol
LogP6.68
Rot. Bonds8

About 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole (PubChem CID 16999604) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
PubChem CID16999604
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
SMILESCc1cccc(C)c1OCCCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H28N2O/c1-21-11-10-12-22(2)27(21)30-20-9-8-19-29-25-16-7-6-15-24(25)28-26(29)18-17-23-13-4-3-5-14-23/h3-7,10-18H,8-9,19-20H2,1-2H3/b18-17+
InChIKeyNHYROCDPQDRIIW-ISLYRVAYSA-N
XLogP6.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999714
1-[4-(4-methoxyphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999616
1-(3-naphthalen-1-yloxypropyl)-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879223
1-pentyl-2-(2-phenylethenyl)benzimidazole
CID 3761593
1-[4-(4-chlorophenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879216
1-octadecyl-2-(2-phenylethenyl)benzimidazole
CID 4153645
1-butyl-2-(2-phenylethenyl)benzimidazole
CID 2896888
1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazole-2-carbaldehyde
CID 17010575
1-(3-naphthalen-2-yloxypropyl)-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879224
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
CID 16999834
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999687
1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole
CID 19243167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole (CID 16999604) is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole is Cc1cccc(C)c1OCCCCn1c(/C=C/c2ccccc2)nc2ccccc21.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole?
The InChIKey is NHYROCDPQDRIIW-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-21-11-10-12-22(2)27(21)30-20-9-8-19-29-25-16-7-6-15-24(25)28-26(29)18-17-23-13-4-3-5-14-23/h3-7,10-18H,8-9,19-20H2,1-2H3/b18-17+.
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole?
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole has a molecular weight of 396.53 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole is sourced from PubChem (CID 16999604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).