4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile

C22H18BrNO2 — CID 19995075

IUPAC4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cc(CBr)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H18BrNO2/c23-13-20-10-21(25-15-18-4-2-1-3-5-18)12-22(11-20)26-16-19-8-6-17(14-24)7-9-19/h1-12H,13,15-16H2
InChIKeyPNUOCKBMHNAQFT-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.61
Rot. Bonds7

About 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile

4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile (PubChem CID 19995075) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
PubChem CID19995075
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC Name4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cc(CBr)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H18BrNO2/c23-13-20-10-21(25-15-18-4-2-1-3-5-18)12-22(11-20)26-16-19-8-6-17(14-24)7-9-19/h1-12H,13,15-16H2
InChIKeyPNUOCKBMHNAQFT-UHFFFAOYSA-N
XLogP5.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
1-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-5-[[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-[(3-methyl-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
CID 58661558
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
CID 101207544
4-(2-amino-4-phenylmethoxyphenyl)benzonitrile
CID 172674866
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile (CID 19995075) is 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile is N#Cc1ccc(COc2cc(CBr)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile?
The InChIKey is PNUOCKBMHNAQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2/c23-13-20-10-21(25-15-18-4-2-1-3-5-18)12-22(11-20)26-16-19-8-6-17(14-24)7-9-19/h1-12H,13,15-16H2.
What are the key properties of 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile?
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile has a molecular weight of 408.30 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 19995075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).