3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile

C16H14INO2 — CID 60650936

IUPAC3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C16H14INO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3
InChIKeyJWZLDGRSWOVSBA-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.14
Rot. Bonds5

About 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile

3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile (PubChem CID 60650936) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
PubChem CID60650936
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C16H14INO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3
InChIKeyJWZLDGRSWOVSBA-UHFFFAOYSA-N
XLogP4.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene
CID 65479456
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 115580571
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
3-ethoxy-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 43826418
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile (CID 60650936) is 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile is CCOc1cc(C#N)ccc1OCc1ccc(I)cc1.
What is the InChIKey of 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile?
The InChIKey is JWZLDGRSWOVSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3.
What are the key properties of 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile?
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile has a molecular weight of 379.20 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile is sourced from PubChem (CID 60650936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).