3-ethoxy-4-phenacyloxybenzonitrile

C17H15NO3 — CID 7993363

IUPAC3-ethoxy-4-phenacyloxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-2-20-17-10-13(11-18)8-9-16(17)21-12-15(19)14-6-4-3-5-7-14/h3-10H,2,12H2,1H3
InChIKeyZYPGGTRIKHUNBC-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.22
Rot. Bonds6

About 3-ethoxy-4-phenacyloxybenzonitrile

3-ethoxy-4-phenacyloxybenzonitrile (PubChem CID 7993363) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-ethoxy-4-phenacyloxybenzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-phenacyloxybenzonitrile
PubChem CID7993363
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-ethoxy-4-phenacyloxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-2-20-17-10-13(11-18)8-9-16(17)21-12-15(19)14-6-4-3-5-7-14/h3-10H,2,12H2,1H3
InChIKeyZYPGGTRIKHUNBC-UHFFFAOYSA-N
XLogP3.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.22
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-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]benzohydrazide
CID 27006212
2-(2-ethoxy-4-methylphenoxy)-1-phenylethanone
CID 167431129
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
N,N-dibenzyl-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993362
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]-2-hydroxybenzohydrazide
CID 27698502
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45304579

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-phenacyloxybenzonitrile?
The IUPAC name of 3-ethoxy-4-phenacyloxybenzonitrile (CID 7993363) is 3-ethoxy-4-phenacyloxybenzonitrile.
What is the SMILES notation for 3-ethoxy-4-phenacyloxybenzonitrile?
The canonical SMILES for 3-ethoxy-4-phenacyloxybenzonitrile is CCOc1cc(C#N)ccc1OCC(=O)c1ccccc1.
What is the InChIKey of 3-ethoxy-4-phenacyloxybenzonitrile?
The InChIKey is ZYPGGTRIKHUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-20-17-10-13(11-18)8-9-16(17)21-12-15(19)14-6-4-3-5-7-14/h3-10H,2,12H2,1H3.
What are the key properties of 3-ethoxy-4-phenacyloxybenzonitrile?
3-ethoxy-4-phenacyloxybenzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-phenacyloxybenzonitrile is sourced from PubChem (CID 7993363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).