3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile

C16H21NO3 — CID 65213657

IUPAC3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1(O)CCCCC1
InChIInChI=1S/C16H21NO3/c1-2-19-15-10-13(11-17)6-7-14(15)20-12-16(18)8-4-3-5-9-16/h6-7,10,18H,2-5,8-9,12H2,1H3
InChIKeyBSXOTAGDROUUDV-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.03
Rot. Bonds5

About 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile

3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile (PubChem CID 65213657) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
PubChem CID65213657
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1(O)CCCCC1
InChIInChI=1S/C16H21NO3/c1-2-19-15-10-13(11-17)6-7-14(15)20-12-16(18)8-4-3-5-9-16/h6-7,10,18H,2-5,8-9,12H2,1H3
InChIKeyBSXOTAGDROUUDV-UHFFFAOYSA-N
XLogP3.03
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-ethoxy-4-(methylaminomethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208536
N-(1-cyanocyclohexyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 51259733
4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213795
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213745
2-(4-cyano-2-ethoxyphenoxy)-N-cyclopentylacetamide
CID 7993285
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 79004930
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
CID 109416180
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile (CID 65213657) is 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile is CCOc1cc(C#N)ccc1OCC1(O)CCCCC1.
What is the InChIKey of 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
The InChIKey is BSXOTAGDROUUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-19-15-10-13(11-17)6-7-14(15)20-12-16(18)8-4-3-5-9-16/h6-7,10,18H,2-5,8-9,12H2,1H3.
What are the key properties of 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile is sourced from PubChem (CID 65213657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).