4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile

C16H14INO — CID 65477803

IUPAC4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1ccc(I)cc1
InChIInChI=1S/C16H14INO/c1-11-7-14(9-18)8-12(2)16(11)19-10-13-3-5-15(17)6-4-13/h3-8H,10H2,1-2H3
InChIKeyYBXPRRCHHFAHTM-UHFFFAOYSA-N
MW363.20 g/mol
LogP4.36
Rot. Bonds3

About 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile

4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile (PubChem CID 65477803) has the molecular formula C16H14INO and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
PubChem CID65477803
Molecular FormulaC16H14INO
Molecular Weight363.20 g/mol
Exact Mass363.01
IUPAC Name4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1ccc(I)cc1
InChIInChI=1S/C16H14INO/c1-11-7-14(9-18)8-12(2)16(11)19-10-13-3-5-15(17)6-4-13/h3-8H,10H2,1-2H3
InChIKeyYBXPRRCHHFAHTM-UHFFFAOYSA-N
XLogP4.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
2-[(4-iodophenyl)methoxy]-1,3-dimethylbenzene
CID 65489726
2-[4-[(4-iodophenyl)methoxy]-3,5-dimethylphenyl]ethanamine
CID 65477113
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 65478013
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65476998
4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
CID 171802044
3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
CID 82866204
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile (CID 65477803) is 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCc1ccc(I)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile?
The InChIKey is YBXPRRCHHFAHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO/c1-11-7-14(9-18)8-12(2)16(11)19-10-13-3-5-15(17)6-4-13/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile?
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile has a molecular weight of 363.20 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65477803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).