1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene

C17H17I — CID 90144983

IUPAC1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(/C=C/c2ccc(C)c(I)c2)c1
InChIInChI=1S/C17H17I/c1-12-8-13(2)10-16(9-12)7-6-15-5-4-14(3)17(18)11-15/h4-11H,1-3H3/b7-6+
InChIKeyWPFGDVDQAGMQCA-VOTSOKGWSA-N
MW348.23 g/mol
LogP5.39
Rot. Bonds2

About 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene

1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene (PubChem CID 90144983) has the molecular formula C17H17I and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene
PubChem CID90144983
Molecular FormulaC17H17I
Molecular Weight348.23 g/mol
Exact Mass348.04
IUPAC Name1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(/C=C/c2ccc(C)c(I)c2)c1
InChIInChI=1S/C17H17I/c1-12-8-13(2)10-16(9-12)7-6-15-5-4-14(3)17(18)11-15/h4-11H,1-3H3/b7-6+
InChIKeyWPFGDVDQAGMQCA-VOTSOKGWSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene (CID 90144983) is 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene is Cc1cc(C)cc(/C=C/c2ccc(C)c(I)c2)c1.
What is the InChIKey of 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene?
The InChIKey is WPFGDVDQAGMQCA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H17I/c1-12-8-13(2)10-16(9-12)7-6-15-5-4-14(3)17(18)11-15/h4-11H,1-3H3/b7-6+.
What are the key properties of 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene?
1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene has a molecular weight of 348.23 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-iodo-4-methylphenyl)ethenyl]-3,5-dimethylbenzene is sourced from PubChem (CID 90144983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).