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

C27H21BrN4O2 — CID 126377820

IUPAC2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C27H21BrN4O2/c1-3-33-25-12-20(11-21(15-30)27-31-23-9-8-17(2)10-24(23)32-27)22(28)13-26(25)34-16-19-7-5-4-6-18(19)14-29/h4-13H,3,16H2,1-2H3,(H,31,32)/b21-11-
InChIKeyFWSBUXXLVGWRFG-NHDPSOOVSA-N
MW513.40 g/mol
LogP6.55
Rot. Bonds7

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

2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126377820) has the molecular formula C27H21BrN4O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile
PubChem CID126377820
Molecular FormulaC27H21BrN4O2
Molecular Weight513.40 g/mol
Exact Mass512.08
IUPAC Name2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C27H21BrN4O2/c1-3-33-25-12-20(11-21(15-30)27-31-23-9-8-17(2)10-24(23)32-27)22(28)13-26(25)34-16-19-7-5-4-6-18(19)14-29/h4-13H,3,16H2,1-2H3,(H,31,32)/b21-11-
InChIKeyFWSBUXXLVGWRFG-NHDPSOOVSA-N
XLogP6.55
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.55
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-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3324695
(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-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]methyl]benzonitrile
CID 3882670
2-[[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126375750
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5338602
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(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-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 22303578
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5286882

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 126377820) is 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is FWSBUXXLVGWRFG-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H21BrN4O2/c1-3-33-25-12-20(11-21(15-30)27-31-23-9-8-17(2)10-24(23)32-27)22(28)13-26(25)34-16-19-7-5-4-6-18(19)14-29/h4-13H,3,16H2,1-2H3,(H,31,32)/b21-11-.
What are the key properties of 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile?
2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 513.40 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126377820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).