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

C29H23Cl2NO5 — CID 155375207

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

5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 155375207) has the molecular formula C29H23Cl2NO5 and a molecular weight of 536.41 g/mol. Its IUPAC name is 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
• PubChem CID: 155375207
• Molecular Formula: C29H23Cl2NO5
• Molecular Weight: 536.41 g/mol
• Exact Mass: 535.10
• IUPAC Name: 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(OCc3cccc(Cl)n3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H23Cl2NO5/c1-18-20(4-2-6-23(18)19-8-9-25-28(13-19)35-11-10-34-25)16-36-27-14-26(21(15-33)12-24(27)30)37-17-22-5-3-7-29(31)32-22/h2-9,12-15H,10-11,16-17H2,1H3
• InChIKey: IKQFDEPWLQLIHT-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde (CID 155375207) is 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde.

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

The canonical SMILES for 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde is Cc1c(COc2cc(OCc3cccc(Cl)n3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is IKQFDEPWLQLIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO5/c1-18-20(4-2-6-23(18)19-8-9-25-28(13-19)35-11-10-34-25)16-36-27-14-26(21(15-33)12-24(27)30)37-17-22-5-3-7-29(31)32-22/h2-9,12-15H,10-11,16-17H2,1H3.

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

5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 536.41 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(6-chloro-2-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 155375207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).