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

C29H24ClNO5 — CID 155375186

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

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde (PubChem CID 155375186) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde
• PubChem CID: 155375186
• Molecular Formula: C29H24ClNO5
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.13
• IUPAC Name: 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde
• SMILES: Cc1c(COc2cc(OCc3cccnc3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H24ClNO5/c1-19-22(5-2-6-24(19)21-7-8-26-29(13-21)34-11-10-33-26)18-36-28-14-27(23(16-32)12-25(28)30)35-17-20-4-3-9-31-15-20/h2-9,12-16H,10-11,17-18H2,1H3
• InChIKey: SBELOIIDABQSCA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde (CID 155375186) is 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde.

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

The canonical SMILES for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde is Cc1c(COc2cc(OCc3cccnc3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is SBELOIIDABQSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO5/c1-19-22(5-2-6-24(19)21-7-8-26-29(13-21)34-11-10-33-26)18-36-28-14-27(23(16-32)12-25(28)30)35-17-20-4-3-9-31-15-20/h2-9,12-16H,10-11,17-18H2,1H3.

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

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde has a molecular weight of 501.97 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde is sourced from PubChem (CID 155375186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).