2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile

C26H19BrN4O2 — CID 3324695

IUPAC2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C26H19BrN4O2/c1-16-7-8-22-23(9-16)31-26(30-22)20(14-29)10-19-11-24(32-2)25(12-21(19)27)33-15-18-6-4-3-5-17(18)13-28/h3-12H,15H2,1-2H3,(H,30,31)
InChIKeyMUFKPMANPFEBIR-UHFFFAOYSA-N
MW499.37 g/mol
LogP6.16
Rot. Bonds6

About 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 3324695) has the molecular formula C26H19BrN4O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID3324695
Molecular FormulaC26H19BrN4O2
Molecular Weight499.37 g/mol
Exact Mass498.07
IUPAC Name2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C26H19BrN4O2/c1-16-7-8-22-23(9-16)31-26(30-22)20(14-29)10-19-11-24(32-2)25(12-21(19)27)33-15-18-6-4-3-5-17(18)13-28/h3-12H,15H2,1-2H3,(H,30,31)
InChIKeyMUFKPMANPFEBIR-UHFFFAOYSA-N
XLogP6.16
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.16
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

2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126377820
(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124553348
2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126378874
2-[[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile
CID 3882670
(Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126378533
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126377990
2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126375750
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 17272411
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375076

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 3324695) is 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is MUFKPMANPFEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O2/c1-16-7-8-22-23(9-16)31-26(30-22)20(14-29)10-19-11-24(32-2)25(12-21(19)27)33-15-18-6-4-3-5-17(18)13-28/h3-12H,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 499.37 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 3324695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).