3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile

C17H17NO3 — CID 110005223

IUPAC3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1ccc(CO)cc1
InChIInChI=1S/C17H17NO3/c1-2-20-17-9-15(10-18)7-8-16(17)21-12-14-5-3-13(11-19)4-6-14/h3-9,19H,2,11-12H2,1H3
InChIKeyYAKAQEVZIWHPGZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.03
Rot. Bonds6

About 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile

3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile (PubChem CID 110005223) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
PubChem CID110005223
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1ccc(CO)cc1
InChIInChI=1S/C17H17NO3/c1-2-20-17-9-15(10-18)7-8-16(17)21-12-14-5-3-13(11-19)4-6-14/h3-9,19H,2,11-12H2,1H3
InChIKeyYAKAQEVZIWHPGZ-UHFFFAOYSA-N
XLogP3.03
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882931
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 115580571
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile (CID 110005223) is 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile is CCOc1cc(C#N)ccc1OCc1ccc(CO)cc1.
What is the InChIKey of 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile?
The InChIKey is YAKAQEVZIWHPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-20-17-9-15(10-18)7-8-16(17)21-12-14-5-3-13(11-19)4-6-14/h3-9,19H,2,11-12H2,1H3.
What are the key properties of 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile?
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 110005223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).