3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile

C16H12ClNO3 — CID 103568002

IUPAC3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C16H12ClNO3/c1-20-12-6-11(9-18)7-13(8-12)21-10-16(19)14-4-2-3-5-15(14)17/h2-8H,10H2,1H3
InChIKeyZLYRSHAJFSWWDW-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile

3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile (PubChem CID 103568002) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
PubChem CID103568002
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C16H12ClNO3/c1-20-12-6-11(9-18)7-13(8-12)21-10-16(19)14-4-2-3-5-15(14)17/h2-8H,10H2,1H3
InChIKeyZLYRSHAJFSWWDW-UHFFFAOYSA-N
XLogP3.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 43411968
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568020
2-(4-tert-butylphenoxy)-1-(2-chlorophenyl)ethanone
CID 43412130
4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]benzonitrile
CID 7818712
(2-chlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 24723148
1-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412670
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
2-chloro-6-[2-(2-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323691
3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
CID 103567984
2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 102674505
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 114323741

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile (CID 103568002) is 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
The InChIKey is ZLYRSHAJFSWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-20-12-6-11(9-18)7-13(8-12)21-10-16(19)14-4-2-3-5-15(14)17/h2-8H,10H2,1H3.
What are the key properties of 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile?
3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile has a molecular weight of 301.73 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103568002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).