2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile

C18H14ClNO — CID 60802071

IUPAC2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccccc1C#CCCCl
InChIInChI=1S/C18H14ClNO/c19-12-6-5-8-15-7-3-4-11-18(15)21-14-17-10-2-1-9-16(17)13-20/h1-4,7,9-11H,6,12,14H2
InChIKeyILUMRFPQFGNULN-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.12
Rot. Bonds4

About 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile

2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile (PubChem CID 60802071) has the molecular formula C18H14ClNO and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile
PubChem CID60802071
Molecular FormulaC18H14ClNO
Molecular Weight295.77 g/mol
Exact Mass295.08
IUPAC Name2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccccc1C#CCCCl
InChIInChI=1S/C18H14ClNO/c19-12-6-5-8-15-7-3-4-11-18(15)21-14-17-10-2-1-9-16(17)13-20/h1-4,7,9-11H,6,12,14H2
InChIKeyILUMRFPQFGNULN-UHFFFAOYSA-N
XLogP4.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.12
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

1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
CID 60802065
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
CID 63418343
1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 60802070
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666
2-(3-chloropropoxy)benzonitrile
CID 14407183
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile (CID 60802071) is 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccccc1C#CCCCl.
What is the InChIKey of 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile?
The InChIKey is ILUMRFPQFGNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO/c19-12-6-5-8-15-7-3-4-11-18(15)21-14-17-10-2-1-9-16(17)13-20/h1-4,7,9-11H,6,12,14H2.
What are the key properties of 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile?
2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile has a molecular weight of 295.77 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60802071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).