4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde

C24H20O3 — CID 138632484

About 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde

4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde (PubChem CID 138632484) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde
• PubChem CID: 138632484
• Molecular Formula: C24H20O3
• Molecular Weight: 356.42 g/mol
• Exact Mass: 356.14
• IUPAC Name: 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde
• SMILES: Cc1c(/C=C/c2ccc(C=O)cc2)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H20O3/c1-17-20(10-9-18-5-7-19(16-25)8-6-18)3-2-4-22(17)21-11-12-23-24(15-21)27-14-13-26-23/h2-12,15-16H,13-14H2,1H3/b10-9+
• InChIKey: OKQLXBCKWAYDSF-MDZDMXLPSA-N
• XLogP: 5.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde?

The IUPAC name of 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde (CID 138632484) is 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde.

What is the SMILES notation for 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde?

The canonical SMILES for 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde is Cc1c(/C=C/c2ccc(C=O)cc2)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde?

The InChIKey is OKQLXBCKWAYDSF-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H20O3/c1-17-20(10-9-18-5-7-19(16-25)8-6-18)3-2-4-22(17)21-11-12-23-24(15-21)27-14-13-26-23/h2-12,15-16H,13-14H2,1H3/b10-9+.

What are the key properties of 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde?

4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde has a molecular weight of 356.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 138632484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).