2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile

C24H17BrN2O — CID 21374741

IUPAC2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESCc1ccc(/C(C#N)=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1
InChIInChI=1S/C24H17BrN2O/c1-17-6-9-19(10-7-17)22(15-27)12-18-8-11-24(23(25)13-18)28-16-21-5-3-2-4-20(21)14-26/h2-13H,16H2,1H3/b22-12-
InChIKeyOHZUZOKZKNDBMZ-UUYOSTAYSA-N
MW429.32 g/mol
LogP6.27
Rot. Bonds5

About 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile (PubChem CID 21374741) has the molecular formula C24H17BrN2O and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
PubChem CID21374741
Molecular FormulaC24H17BrN2O
Molecular Weight429.32 g/mol
Exact Mass428.05
IUPAC Name2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
SMILESCc1ccc(/C(C#N)=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1
InChIInChI=1S/C24H17BrN2O/c1-17-6-9-19(10-7-17)22(15-27)12-18-8-11-24(23(25)13-18)28-16-21-5-3-2-4-20(21)14-26/h2-13H,16H2,1H3/b22-12-
InChIKeyOHZUZOKZKNDBMZ-UUYOSTAYSA-N
XLogP6.27
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652318
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
CID 2263672
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile (CID 21374741) is 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile is Cc1ccc(/C(C#N)=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1.
What is the InChIKey of 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile?
The InChIKey is OHZUZOKZKNDBMZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H17BrN2O/c1-17-6-9-19(10-7-17)22(15-27)12-18-8-11-24(23(25)13-18)28-16-21-5-3-2-4-20(21)14-26/h2-13H,16H2,1H3/b22-12-.
What are the key properties of 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile has a molecular weight of 429.32 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 21374741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).