2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride

C16H11Cl2NO2 — CID 21079734

IUPAC2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
SMILESCc1ccc(CC(=O)Cl)cc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H11Cl2NO2/c1-10-2-3-11(7-16(18)20)6-15(10)21-14-5-12(9-19)4-13(17)8-14/h2-6,8H,7H2,1H3
InChIKeyCPOAVGAMVWHMBC-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.62
Rot. Bonds4

About 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride (PubChem CID 21079734) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride.

Molecular Properties

Compound Name2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
PubChem CID21079734
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
SMILESCc1ccc(CC(=O)Cl)cc1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C16H11Cl2NO2/c1-10-2-3-11(7-16(18)20)6-15(10)21-14-5-12(9-19)4-13(17)8-14/h2-6,8H,7H2,1H3
InChIKeyCPOAVGAMVWHMBC-UHFFFAOYSA-N
XLogP4.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878
N-(6-acetamido-4-methyl-3-pyridinyl)-2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetamide
CID 67480996
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 67481765
2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid
CID 21079742
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 68807046
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methyl]-2,4-dimethoxybenzamide
CID 59451502
2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-N-[2-(chlorosulfamoyl)phenyl]acetamide
CID 87760016
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride?
The IUPAC name of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride (CID 21079734) is 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride.
What is the SMILES notation for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride?
The canonical SMILES for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride is Cc1ccc(CC(=O)Cl)cc1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride?
The InChIKey is CPOAVGAMVWHMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-10-2-3-11(7-16(18)20)6-15(10)21-14-5-12(9-19)4-13(17)8-14/h2-6,8H,7H2,1H3.
What are the key properties of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride?
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride has a molecular weight of 320.18 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride is sourced from PubChem (CID 21079734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).