3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile

C26H24BrN3O2 — CID 143079079

IUPAC3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile
SMILESCOc1cc(-c2cccc(C#N)c2)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C26H24BrN3O2/c1-16(2)18-7-9-19(10-8-18)26-29-24-23(27)21(20-6-4-5-17(13-20)15-28)14-22(32-3)25(24)30(26)11-12-31/h4-10,13-14,16,31H,11-12H2,1-3H3
InChIKeySCAIHHCKADSMHV-UHFFFAOYSA-N
MW490.40 g/mol
LogP6.13
Rot. Bonds6

About 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile

3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile (PubChem CID 143079079) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile
PubChem CID143079079
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Name3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile
SMILESCOc1cc(-c2cccc(C#N)c2)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C26H24BrN3O2/c1-16(2)18-7-9-19(10-8-18)26-29-24-23(27)21(20-6-4-5-17(13-20)15-28)14-22(32-3)25(24)30(26)11-12-31/h4-10,13-14,16,31H,11-12H2,1-3H3
InChIKeySCAIHHCKADSMHV-UHFFFAOYSA-N
XLogP6.13
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143098515
2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078966
2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 11785692
2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078917
2-[4-ethylsulfanyl-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143079019
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
CID 11352750
4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11752881
4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11281119
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
CID 59479384
7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
CID 24753707
2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid
CID 170161093

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile?
The IUPAC name of 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile (CID 143079079) is 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile?
The canonical SMILES for 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile is COc1cc(-c2cccc(C#N)c2)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12.
What is the InChIKey of 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile?
The InChIKey is SCAIHHCKADSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-16(2)18-7-9-19(10-8-18)26-29-24-23(27)21(20-6-4-5-17(13-20)15-28)14-22(32-3)25(24)30(26)11-12-31/h4-10,13-14,16,31H,11-12H2,1-3H3.
What are the key properties of 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile?
3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile has a molecular weight of 490.40 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 143079079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).