2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole

C29H32N2O2 — CID 16987621

IUPAC2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(-c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C29H32N2O2/c1-5-10-23-14-16-27(28(20-23)32-4)33-18-9-8-17-31-26-12-7-6-11-25(26)30-29(31)24-15-13-21(2)19-22(24)3/h5-7,10-16,19-20H,8-9,17-18H2,1-4H3/b10-5+
InChIKeyXLGIXFBWNSMGLQ-BJMVGYQFSA-N
MW440.59 g/mol
LogP7.22
Rot. Bonds9

About 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole

2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole (PubChem CID 16987621) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
PubChem CID16987621
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(-c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C29H32N2O2/c1-5-10-23-14-16-27(28(20-23)32-4)33-18-9-8-17-31-26-12-7-6-11-25(26)30-29(31)24-15-13-21(2)19-22(24)3/h5-7,10-16,19-20H,8-9,17-18H2,1-4H3/b10-5+
InChIKeyXLGIXFBWNSMGLQ-BJMVGYQFSA-N
XLogP7.22
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 17000188
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999294
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989707
2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16987566
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978684
2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16995848
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987459
2-cyclopropyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 16996695
4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002328

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
The IUPAC name of 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole (CID 16987621) is 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
The canonical SMILES for 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole is C/C=C/c1ccc(OCCCCn2c(-c3ccc(C)cc3C)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
The InChIKey is XLGIXFBWNSMGLQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-5-10-23-14-16-27(28(20-23)32-4)33-18-9-8-17-31-26-12-7-6-11-25(26)30-29(31)24-15-13-21(2)19-22(24)3/h5-7,10-16,19-20H,8-9,17-18H2,1-4H3/b10-5+.
What are the key properties of 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole has a molecular weight of 440.59 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole is sourced from PubChem (CID 16987621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).