4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile

C25H17BrN4O2 — CID 2947260

IUPAC4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C25H17BrN4O2/c1-31-23-12-18(10-19(14-28)25-29-21-4-2-3-5-22(21)30-25)11-20(26)24(23)32-15-17-8-6-16(13-27)7-9-17/h2-12H,15H2,1H3,(H,29,30)
InChIKeySHTULFILUYXISW-UHFFFAOYSA-N
MW485.34 g/mol
LogP5.85
Rot. Bonds6

About 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile

4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 2947260) has the molecular formula C25H17BrN4O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID2947260
Molecular FormulaC25H17BrN4O2
Molecular Weight485.34 g/mol
Exact Mass484.05
IUPAC Name4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C25H17BrN4O2/c1-31-23-12-18(10-19(14-28)25-29-21-4-2-3-5-22(21)30-25)11-20(26)24(23)32-15-17-8-6-16(13-27)7-9-17/h2-12H,15H2,1H3,(H,29,30)
InChIKeySHTULFILUYXISW-UHFFFAOYSA-N
XLogP5.85
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 126375652
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4057868
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3484719
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126070664

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile (CID 2947260) is 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is SHTULFILUYXISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O2/c1-31-23-12-18(10-19(14-28)25-29-21-4-2-3-5-22(21)30-25)11-20(26)24(23)32-15-17-8-6-16(13-27)7-9-17/h2-12H,15H2,1H3,(H,29,30).
What are the key properties of 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 485.34 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 2947260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).