3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile

C14H17NO3 — CID 60657015

IUPAC3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1CCCO1
InChIInChI=1S/C14H17NO3/c1-2-16-14-8-11(9-15)5-6-13(14)18-10-12-4-3-7-17-12/h5-6,8,12H,2-4,7,10H2,1H3
InChIKeyXGMQTYYGDOVCHN-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.51
Rot. Bonds5

About 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile

3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile (PubChem CID 60657015) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
PubChem CID60657015
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1CCCO1
InChIInChI=1S/C14H17NO3/c1-2-16-14-8-11(9-15)5-6-13(14)18-10-12-4-3-7-17-12/h5-6,8,12H,2-4,7,10H2,1H3
InChIKeyXGMQTYYGDOVCHN-UHFFFAOYSA-N
XLogP2.51
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
1-[3-ethoxy-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 60908110
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65158672
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 94103332

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile?
The IUPAC name of 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile (CID 60657015) is 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile?
The canonical SMILES for 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile is CCOc1cc(C#N)ccc1OCC1CCCO1.
What is the InChIKey of 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile?
The InChIKey is XGMQTYYGDOVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-16-14-8-11(9-15)5-6-13(14)18-10-12-4-3-7-17-12/h5-6,8,12H,2-4,7,10H2,1H3.
What are the key properties of 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile?
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile has a molecular weight of 247.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 60657015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).