3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile

C22H17NO3 — CID 51060089

IUPAC3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
SMILESCOc1cccc(C#N)c1OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H17NO3/c1-25-21-9-5-8-19(14-23)22(21)26-15-20(24)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyXTORCMMYYNVGII-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.50
Rot. Bonds6

About 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile

3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile (PubChem CID 51060089) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
PubChem CID51060089
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
SMILESCOc1cccc(C#N)c1OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H17NO3/c1-25-21-9-5-8-19(14-23)22(21)26-15-20(24)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyXTORCMMYYNVGII-UHFFFAOYSA-N
XLogP4.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
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2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile (CID 51060089) is 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile is COc1cccc(C#N)c1OCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile?
The InChIKey is XTORCMMYYNVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-25-21-9-5-8-19(14-23)22(21)26-15-20(24)18-12-10-17(11-13-18)16-6-3-2-4-7-16/h2-13H,15H2,1H3.
What are the key properties of 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile?
3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile has a molecular weight of 343.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 51060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).