4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile

C18H14BrNO — CID 170467104

IUPAC4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C#CCCBr)cc1OCc1ccccc1
InChIInChI=1S/C18H14BrNO/c19-11-5-4-6-15-9-10-17(13-20)18(12-15)21-14-16-7-2-1-3-8-16/h1-3,7-10,12H,5,11,14H2
InChIKeyZTUZJFWSRGKUAT-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.27
Rot. Bonds4

About 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile

4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile (PubChem CID 170467104) has the molecular formula C18H14BrNO and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
PubChem CID170467104
Molecular FormulaC18H14BrNO
Molecular Weight340.22 g/mol
Exact Mass339.03
IUPAC Name4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C#CCCBr)cc1OCc1ccccc1
InChIInChI=1S/C18H14BrNO/c19-11-5-4-6-15-9-10-17(13-20)18(12-15)21-14-16-7-2-1-3-8-16/h1-3,7-10,12H,5,11,14H2
InChIKeyZTUZJFWSRGKUAT-UHFFFAOYSA-N
XLogP4.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
CID 169478283
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2-phenylmethoxybenzonitrile;propane
CID 142369146
4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170482858
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170487913
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile (CID 170467104) is 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C#CCCBr)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile?
The InChIKey is ZTUZJFWSRGKUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO/c19-11-5-4-6-15-9-10-17(13-20)18(12-15)21-14-16-7-2-1-3-8-16/h1-3,7-10,12H,5,11,14H2.
What are the key properties of 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile?
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile has a molecular weight of 340.22 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 170467104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).