1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene

C19H21IO2 — CID 101272591

IUPAC1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene
SMILESCCOC(OCC)c1ccc(/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C19H21IO2/c1-3-21-19(22-4-2)17-11-7-15(8-12-17)5-6-16-9-13-18(20)14-10-16/h5-14,19H,3-4H2,1-2H3/b6-5+
InChIKeyJEXVZFIYPBUVKT-AATRIKPKSA-N
MW408.28 g/mol
LogP5.53
Rot. Bonds7

About 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene

1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene (PubChem CID 101272591) has the molecular formula C19H21IO2 and a molecular weight of 408.28 g/mol. Its IUPAC name is 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene
PubChem CID101272591
Molecular FormulaC19H21IO2
Molecular Weight408.28 g/mol
Exact Mass408.06
IUPAC Name1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene
SMILESCCOC(OCC)c1ccc(/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C19H21IO2/c1-3-21-19(22-4-2)17-11-7-15(8-12-17)5-6-16-9-13-18(20)14-10-16/h5-14,19H,3-4H2,1-2H3/b6-5+
InChIKeyJEXVZFIYPBUVKT-AATRIKPKSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene?
The IUPAC name of 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene (CID 101272591) is 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene.
What is the SMILES notation for 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene?
The canonical SMILES for 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene is CCOC(OCC)c1ccc(/C=C/c2ccc(I)cc2)cc1.
What is the InChIKey of 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene?
The InChIKey is JEXVZFIYPBUVKT-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21IO2/c1-3-21-19(22-4-2)17-11-7-15(8-12-17)5-6-16-9-13-18(20)14-10-16/h5-14,19H,3-4H2,1-2H3/b6-5+.
What are the key properties of 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene?
1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene has a molecular weight of 408.28 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-4-[(E)-2-(4-iodophenyl)ethenyl]benzene is sourced from PubChem (CID 101272591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).