2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole

C27H26Cl2N2O2 — CID 16987782

IUPAC2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
SMILESC=CCc1ccc(OCCCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H26Cl2N2O2/c1-3-8-19-11-14-25(26(17-19)32-2)33-16-7-6-15-31-24-10-5-4-9-23(24)30-27(31)21-13-12-20(28)18-22(21)29/h3-5,9-14,17-18H,1,6-8,15-16H2,2H3
InChIKeyFLMUDHNCOMGSKD-UHFFFAOYSA-N
MW481.42 g/mol
LogP7.61
Rot. Bonds10

About 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole

2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole (PubChem CID 16987782) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
PubChem CID16987782
Molecular FormulaC27H26Cl2N2O2
Molecular Weight481.42 g/mol
Exact Mass480.14
IUPAC Name2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
SMILESC=CCc1ccc(OCCCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H26Cl2N2O2/c1-3-8-19-11-14-25(26(17-19)32-2)33-16-7-6-15-31-24-10-5-4-9-23(24)30-27(31)21-13-12-20(28)18-22(21)29/h3-5,9-14,17-18H,1,6-8,15-16H2,2H3
InChIKeyFLMUDHNCOMGSKD-UHFFFAOYSA-N
XLogP7.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16987566
2-(furan-2-yl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17000212
2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17001231
2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001340
2-(2,4-dichlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16987792
4-chloro-N-[1-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009568
2-(2-chlorophenyl)-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 17002166
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 18885701
2-[1-(4-chlorophenoxy)ethyl]-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16998964
2-(2,4-dichlorophenyl)-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 16987769
2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993270
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole (CID 16987782) is 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole is C=CCc1ccc(OCCCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
The InChIKey is FLMUDHNCOMGSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c1-3-8-19-11-14-25(26(17-19)32-2)33-16-7-6-15-31-24-10-5-4-9-23(24)30-27(31)21-13-12-20(28)18-22(21)29/h3-5,9-14,17-18H,1,6-8,15-16H2,2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole has a molecular weight of 481.42 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16987782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).