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

C27H27BrN2O2 — CID 17001231

IUPAC2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
SMILESC=CCc1ccc(OCCCCn2c(-c3ccc(Br)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H27BrN2O2/c1-3-8-20-11-16-25(26(19-20)31-2)32-18-7-6-17-30-24-10-5-4-9-23(24)29-27(30)21-12-14-22(28)15-13-21/h3-5,9-16,19H,1,6-8,17-18H2,2H3
InChIKeyHKXUCLAMYODUJE-UHFFFAOYSA-N
MW491.43 g/mol
LogP7.06
Rot. Bonds10

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

2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole (PubChem CID 17001231) has the molecular formula C27H27BrN2O2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
PubChem CID17001231
Molecular FormulaC27H27BrN2O2
Molecular Weight491.43 g/mol
Exact Mass490.13
IUPAC Name2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
SMILESC=CCc1ccc(OCCCCn2c(-c3ccc(Br)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H27BrN2O2/c1-3-8-20-11-16-25(26(19-20)31-2)32-18-7-6-17-30-24-10-5-4-9-23(24)29-27(30)21-12-14-22(28)15-13-21/h3-5,9-16,19H,1,6-8,17-18H2,2H3
InChIKeyHKXUCLAMYODUJE-UHFFFAOYSA-N
XLogP7.06
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 57.06
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-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001340
2-(furan-2-yl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17000212
2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 16987782
4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977544
4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009224
2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16987566
4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009199
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 18885701
2-(4-methoxyphenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001338
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900
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-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole (CID 17001231) is 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole is C=CCc1ccc(OCCCCn2c(-c3ccc(Br)cc3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
The InChIKey is HKXUCLAMYODUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O2/c1-3-8-20-11-16-25(26(19-20)31-2)32-18-7-6-17-30-24-10-5-4-9-23(24)29-27(30)21-12-14-22(28)15-13-21/h3-5,9-16,19H,1,6-8,17-18H2,2H3.
What are the key properties of 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole?
2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole has a molecular weight of 491.43 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 17001231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).