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

C19H19NO3 — CID 7757521

IUPAC3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H19NO3/c1-13(2)15-5-7-16(8-6-15)17(21)12-23-18-9-4-14(11-20)10-19(18)22-3/h4-10,13H,12H2,1-3H3
InChIKeyWEPJACIFZSVABQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.95
Rot. Bonds6

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

3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile (PubChem CID 7757521) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
PubChem CID7757521
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H19NO3/c1-13(2)15-5-7-16(8-6-15)17(21)12-23-18-9-4-14(11-20)10-19(18)22-3/h4-10,13H,12H2,1-3H3
InChIKeyWEPJACIFZSVABQ-UHFFFAOYSA-N
XLogP3.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 17495476
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7757330
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
2-(4-cyano-2-methoxyphenoxy)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 51266936
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 119220599
2-(4-cyano-2-methoxyphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7757339

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile (CID 7757521) is 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile is COc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile?
The InChIKey is WEPJACIFZSVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13(2)15-5-7-16(8-6-15)17(21)12-23-18-9-4-14(11-20)10-19(18)22-3/h4-10,13H,12H2,1-3H3.
What are the key properties of 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile?
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 7757521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).