1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene

C17H16I2O — CID 134546040

IUPAC1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene
SMILESCCc1ccc(C=Cc2ccc(OC)c(I)c2I)cc1
InChIInChI=1S/C17H16I2O/c1-3-12-4-6-13(7-5-12)8-9-14-10-11-15(20-2)17(19)16(14)18/h4-11H,3H2,1-2H3
InChIKeyXCYCWGPUYUPKOS-UHFFFAOYSA-N
MW490.12 g/mol
LogP5.64
Rot. Bonds4

About 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene

1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene (PubChem CID 134546040) has the molecular formula C17H16I2O and a molecular weight of 490.12 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene
PubChem CID134546040
Molecular FormulaC17H16I2O
Molecular Weight490.12 g/mol
Exact Mass489.93
IUPAC Name1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene
SMILESCCc1ccc(C=Cc2ccc(OC)c(I)c2I)cc1
InChIInChI=1S/C17H16I2O/c1-3-12-4-6-13(7-5-12)8-9-14-10-11-15(20-2)17(19)16(14)18/h4-11H,3H2,1-2H3
InChIKeyXCYCWGPUYUPKOS-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.12
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene
CID 137428583
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
ethanamine;1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 159851450
1-ethyl-4-(2-methoxyethenyl)benzene
CID 131871300
1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide
CID 160911884
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815951
1-ethyl-4-[(E)-2-[4-[2-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221401
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;propane
CID 90729322
1-(3-bromo-4-methoxyphenyl)-N-(4-ethylphenyl)methanimine
CID 50887206
1-(4-ethylphenyl)-N-(3,4,5-trimethoxyphenyl)methanimine
CID 7326664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene?
The IUPAC name of 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene (CID 134546040) is 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene.
What is the SMILES notation for 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene?
The canonical SMILES for 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene is CCc1ccc(C=Cc2ccc(OC)c(I)c2I)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene?
The InChIKey is XCYCWGPUYUPKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I2O/c1-3-12-4-6-13(7-5-12)8-9-14-10-11-15(20-2)17(19)16(14)18/h4-11H,3H2,1-2H3.
What are the key properties of 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene?
1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene has a molecular weight of 490.12 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene is sourced from PubChem (CID 134546040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).