3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile

C16H14INO2 — CID 2229018

IUPAC3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
SMILESCOc1cc(C#N)cc(I)c1OCCc1ccccc1
InChIInChI=1S/C16H14INO2/c1-19-15-10-13(11-18)9-14(17)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3
InChIKeyYHZZYTZURFYGLN-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.79
Rot. Bonds5

About 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile

3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile (PubChem CID 2229018) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
PubChem CID2229018
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
SMILESCOc1cc(C#N)cc(I)c1OCCc1ccccc1
InChIInChI=1S/C16H14INO2/c1-19-15-10-13(11-18)9-14(17)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3
InChIKeyYHZZYTZURFYGLN-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-fluorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 2974967
3-iodo-5-methoxy-4-prop-2-ynoxybenzonitrile
CID 6456880
4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 91683464
2-(4-cyano-2-iodo-6-methoxyphenoxy)acetamide
CID 19617721
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4772628
3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
CID 28690184
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile?
The IUPAC name of 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile (CID 2229018) is 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile.
What is the SMILES notation for 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile?
The canonical SMILES for 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile is COc1cc(C#N)cc(I)c1OCCc1ccccc1.
What is the InChIKey of 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile?
The InChIKey is YHZZYTZURFYGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c1-19-15-10-13(11-18)9-14(17)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile?
3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile has a molecular weight of 379.20 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile is sourced from PubChem (CID 2229018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).