4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile

C16H12ClNO3 — CID 114323741

IUPAC4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccccc1C(=O)COc1cc(Cl)ccc1C#N
InChIInChI=1S/C16H12ClNO3/c1-20-15-5-3-2-4-13(15)14(19)10-21-16-8-12(17)7-6-11(16)9-18/h2-8H,10H2,1H3
InChIKeyBBVDYZZAOAUZMM-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.48
Rot. Bonds5

About 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile

4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 114323741) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
PubChem CID114323741
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccccc1C(=O)COc1cc(Cl)ccc1C#N
InChIInChI=1S/C16H12ClNO3/c1-20-15-5-3-2-4-13(15)14(19)10-21-16-8-12(17)7-6-11(16)9-18/h2-8H,10H2,1H3
InChIKeyBBVDYZZAOAUZMM-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

4-chloro-2-[2-(2,4-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 114323759
4-chloro-2-[2-(3-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323790
5-chloro-N'-[2-(2-cyanophenoxy)acetyl]-2-methoxybenzohydrazide
CID 4811622
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
2-[(5-chloro-2-cyanophenoxy)methyl]benzoic acid
CID 114322427
N-tert-butyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708020
2-[2-(2,5-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 60643058
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 60656990
2-(2,5-dichlorophenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 63565665
4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
CID 114323732
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
N-benzyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80712025

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile (CID 114323741) is 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile is COc1ccccc1C(=O)COc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is BBVDYZZAOAUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-20-15-5-3-2-4-13(15)14(19)10-21-16-8-12(17)7-6-11(16)9-18/h2-8H,10H2,1H3.
What are the key properties of 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile?
4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile 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 4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 114323741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).