3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile

C14H18INO2 — CID 2976167

IUPAC3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile
SMILESCCOc1cc(C#N)cc(I)c1OCCC(C)C
InChIInChI=1S/C14H18INO2/c1-4-17-13-8-11(9-16)7-12(15)14(13)18-6-5-10(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyKNJYVTXABIGGPR-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.99
Rot. Bonds6

About 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile

3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile (PubChem CID 2976167) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile
PubChem CID2976167
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile
SMILESCCOc1cc(C#N)cc(I)c1OCCC(C)C
InChIInChI=1S/C14H18INO2/c1-4-17-13-8-11(9-16)7-12(15)14(13)18-6-5-10(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyKNJYVTXABIGGPR-UHFFFAOYSA-N
XLogP3.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.99
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

4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
CID 91683465
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
CID 2229018
3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
CID 6456880
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
3,5-dibromo-4-(6-methylheptoxy)benzonitrile
CID 165360463
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
2-(4-cyano-2-iodo-6-methoxyphenoxy)acetamide
CID 19617721
3,5-diiodo-4-(octoxymethoxy)benzonitrile
CID 154212116
3-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131262781
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20988977
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
CID 83037606

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile?
The IUPAC name of 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile (CID 2976167) is 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile.
What is the SMILES notation for 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile?
The canonical SMILES for 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile is CCOc1cc(C#N)cc(I)c1OCCC(C)C.
What is the InChIKey of 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile?
The InChIKey is KNJYVTXABIGGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-4-17-13-8-11(9-16)7-12(15)14(13)18-6-5-10(2)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile?
3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile has a molecular weight of 359.21 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile is sourced from PubChem (CID 2976167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).