3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile

C17H12ClNO — CID 60802181

IUPAC3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(C#CCCl)cc2)c1
InChIInChI=1S/C17H12ClNO/c18-10-2-5-14-6-8-17(9-7-14)20-13-16-4-1-3-15(11-16)12-19/h1,3-4,6-9,11H,10,13H2
InChIKeyRDOPPXRGDLYGHN-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.73
Rot. Bonds3

About 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile

3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile (PubChem CID 60802181) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
PubChem CID60802181
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(C#CCCl)cc2)c1
InChIInChI=1S/C17H12ClNO/c18-10-2-5-14-6-8-17(9-7-14)20-13-16-4-1-3-15(11-16)12-19/h1,3-4,6-9,11H,10,13H2
InChIKeyRDOPPXRGDLYGHN-UHFFFAOYSA-N
XLogP3.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.73
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'}

Analyze 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62893274
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60800997
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 79800273

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile (CID 60802181) is 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(C#CCCl)cc2)c1.
What is the InChIKey of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile?
The InChIKey is RDOPPXRGDLYGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO/c18-10-2-5-14-6-8-17(9-7-14)20-13-16-4-1-3-15(11-16)12-19/h1,3-4,6-9,11H,10,13H2.
What are the key properties of 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile?
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile has a molecular weight of 281.74 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).