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

C16H13NO3 — CID 950448

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C(=O)COc2ccccc2C#N)cc1
InChIInChI=1S/C16H13NO3/c1-19-14-8-6-12(7-9-14)15(18)11-20-16-5-3-2-4-13(16)10-17/h2-9H,11H2,1H3
InChIKeyYTWLDSXEGKOPEF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.83
Rot. Bonds5

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

2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 950448) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
PubChem CID950448
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C(=O)COc2ccccc2C#N)cc1
InChIInChI=1S/C16H13NO3/c1-19-14-8-6-12(7-9-14)15(18)11-20-16-5-3-2-4-13(16)10-17/h2-9H,11H2,1H3
InChIKeyYTWLDSXEGKOPEF-UHFFFAOYSA-N
XLogP2.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile (CID 950448) is 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile is COc1ccc(C(=O)COc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is YTWLDSXEGKOPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-14-8-6-12(7-9-14)15(18)11-20-16-5-3-2-4-13(16)10-17/h2-9H,11H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 267.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 950448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).