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

C16H12ClNO3 — CID 102674505

IUPAC2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C(=O)COc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C16H12ClNO3/c1-20-13-5-2-11(3-6-13)16(19)10-21-14-7-4-12(9-18)15(17)8-14/h2-8H,10H2,1H3
InChIKeyHCXNNUWIPLPUMA-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.48
Rot. Bonds5

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

2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 102674505) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
PubChem CID102674505
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C(=O)COc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C16H12ClNO3/c1-20-13-5-2-11(3-6-13)16(19)10-21-14-7-4-12(9-18)15(17)8-14/h2-8H,10H2,1H3
InChIKeyHCXNNUWIPLPUMA-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

N-(3-chloro-4-cyanophenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652495
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
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3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
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1-(4-chlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412672
2-(3-fluorophenoxy)-1-(4-methoxyphenyl)ethanone
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2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649
3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568002
1-(6-chloro-3-pyridinyl)-2-(4-methoxyphenoxy)ethanone
CID 57391481
2-(3,4-dichlorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11337309
2-(3-chloro-4-cyanophenoxy)-N-(3-chlorophenyl)acetamide
CID 102674501
2-(2-chloro-4-methoxyphenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 11370711

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile (CID 102674505) is 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile is COc1ccc(C(=O)COc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is HCXNNUWIPLPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-20-13-5-2-11(3-6-13)16(19)10-21-14-7-4-12(9-18)15(17)8-14/h2-8H,10H2,1H3.
What are the key properties of 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
2-chloro-4-[2-(4-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 2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 102674505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).