3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile

C16H10ClNO — CID 62341231

IUPAC3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
SMILESN#Cc1ccc(OCC#Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H10ClNO/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,10H2
InChIKeyCVMUGZMEZNUTEW-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile

3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile (PubChem CID 62341231) has the molecular formula C16H10ClNO and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
PubChem CID62341231
Molecular FormulaC16H10ClNO
Molecular Weight267.71 g/mol
Exact Mass267.05
IUPAC Name3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
SMILESN#Cc1ccc(OCC#Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H10ClNO/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,10H2
InChIKeyCVMUGZMEZNUTEW-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
CID 62338839
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
CID 72724381
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile (CID 62341231) is 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile is N#Cc1ccc(OCC#Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile?
The InChIKey is CVMUGZMEZNUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO/c17-15-11-14(12-18)8-9-16(15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,10H2.
What are the key properties of 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile?
3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile has a molecular weight of 267.71 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile is sourced from PubChem (CID 62341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).