4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile

C22H18BrNO — CID 70247154

IUPAC4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(CBr)c(OCCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H18BrNO/c23-15-21-11-8-18(16-24)14-22(21)25-13-12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,14H,12-13,15H2
InChIKeyJTERRVCHHBFHCX-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.74
Rot. Bonds6

About 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile

4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile (PubChem CID 70247154) has the molecular formula C22H18BrNO and a molecular weight of 392.30 g/mol. Its IUPAC name is 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile
PubChem CID70247154
Molecular FormulaC22H18BrNO
Molecular Weight392.30 g/mol
Exact Mass391.06
IUPAC Name4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(CBr)c(OCCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H18BrNO/c23-15-21-11-8-18(16-24)14-22(21)25-13-12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,14H,12-13,15H2
InChIKeyJTERRVCHHBFHCX-UHFFFAOYSA-N
XLogP5.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
4-[2-(2-chloro-4-phenylphenyl)ethyl]benzonitrile
CID 56986950
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 107659206
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
CID 107663140
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
1-(bromomethyl)-4-(2-phenoxyethyl)benzene
CID 174666948
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile?
The IUPAC name of 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile (CID 70247154) is 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile?
The canonical SMILES for 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile is N#Cc1ccc(CBr)c(OCCc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile?
The InChIKey is JTERRVCHHBFHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO/c23-15-21-11-8-18(16-24)14-22(21)25-13-12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,14H,12-13,15H2.
What are the key properties of 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile?
4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile has a molecular weight of 392.30 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-[2-(4-phenylphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 70247154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).