4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile

C16H12ClNO2 — CID 65126529

IUPAC4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClNO2/c17-15-7-3-13(4-8-15)10-20-11-16(19)14-5-1-12(9-18)2-6-14/h1-8H,10-11H2
InChIKeyKMLAMKWCFBYORB-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.61
Rot. Bonds5

About 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile

4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile (PubChem CID 65126529) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
PubChem CID65126529
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClNO2/c17-15-7-3-13(4-8-15)10-20-11-16(19)14-5-1-12(9-18)2-6-14/h1-8H,10-11H2
InChIKeyKMLAMKWCFBYORB-UHFFFAOYSA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(4-chlorophenyl)methoxy]acetyl]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

1-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126049
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
1-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126242
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-chlorophenyl)ethanone
CID 22960642
1-(3-bromophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126287
2-[2-(4-chlorophenyl)-2-oxoethoxy]acetic acid
CID 61328747
4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
CID 82956291
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile (CID 65126529) is 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile is N#Cc1ccc(C(=O)COCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile?
The InChIKey is KMLAMKWCFBYORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-15-7-3-13(4-8-15)10-20-11-16(19)14-5-1-12(9-18)2-6-14/h1-8H,10-11H2.
What are the key properties of 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile?
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile is sourced from PubChem (CID 65126529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).