5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde

C30H23Cl2FO5 — CID 155375197

About 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde

5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 155375197) has the molecular formula C30H23Cl2FO5 and a molecular weight of 553.41 g/mol. Its IUPAC name is 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
• PubChem CID: 155375197
• Molecular Formula: C30H23Cl2FO5
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.09
• IUPAC Name: 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(OCc3ccc(F)c(Cl)c3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H23Cl2FO5/c1-18-21(3-2-4-23(18)20-6-8-27-30(13-20)36-10-9-35-27)17-38-29-14-28(22(15-34)12-25(29)32)37-16-19-5-7-26(33)24(31)11-19/h2-8,11-15H,9-10,16-17H2,1H3
• InChIKey: CJKUBOZQQWWRCE-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde?

The IUPAC name of 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde (CID 155375197) is 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde.

What is the SMILES notation for 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde?

The canonical SMILES for 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde is Cc1c(COc2cc(OCc3ccc(F)c(Cl)c3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde?

The InChIKey is CJKUBOZQQWWRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2FO5/c1-18-21(3-2-4-23(18)20-6-8-27-30(13-20)36-10-9-35-27)17-38-29-14-28(22(15-34)12-25(29)32)37-16-19-5-7-26(33)24(31)11-19/h2-8,11-15H,9-10,16-17H2,1H3.

What are the key properties of 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde?

5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 553.41 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 155375197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).