3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile

C20H21NO3 — CID 112784032

IUPAC3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
SMILESCCCc1ccc(C(=O)COc2ccc(C#N)cc2OCC)cc1
InChIInChI=1S/C20H21NO3/c1-3-5-15-6-9-17(10-7-15)18(22)14-24-19-11-8-16(13-21)12-20(19)23-4-2/h6-12H,3-5,14H2,1-2H3
InChIKeyPRPOXVCSTZYLMJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.17
Rot. Bonds8

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

3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile (PubChem CID 112784032) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
PubChem CID112784032
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
SMILESCCCc1ccc(C(=O)COc2ccc(C#N)cc2OCC)cc1
InChIInChI=1S/C20H21NO3/c1-3-5-15-6-9-17(10-7-15)18(22)14-24-19-11-8-16(13-21)12-20(19)23-4-2/h6-12H,3-5,14H2,1-2H3
InChIKeyPRPOXVCSTZYLMJ-UHFFFAOYSA-N
XLogP4.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45304579
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32627711
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
N,N-dibenzyl-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993362

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile (CID 112784032) is 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile is CCCc1ccc(C(=O)COc2ccc(C#N)cc2OCC)cc1.
What is the InChIKey of 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile?
The InChIKey is PRPOXVCSTZYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-5-15-6-9-17(10-7-15)18(22)14-24-19-11-8-16(13-21)12-20(19)23-4-2/h6-12H,3-5,14H2,1-2H3.
What are the key properties of 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile?
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile has a molecular weight of 323.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 112784032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).