5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

C34H36ClNO6 — CID 135360879

About 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 135360879) has the molecular formula C34H36ClNO6 and a molecular weight of 590.12 g/mol. Its IUPAC name is 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 135360879
• Molecular Formula: C34H36ClNO6
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.22
• IUPAC Name: 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• SMILES: CCOC(COc1ccc(-c2cccc(-c3cccc(COc4nc(OC)c(C=O)cc4Cl)c3C)c2C)cc1)OCC
• InChI: InChI=1S/C34H36ClNO6/c1-6-39-32(40-7-2)21-41-27-16-14-24(15-17-27)28-11-9-13-30(23(28)4)29-12-8-10-25(22(29)3)20-42-34-31(35)18-26(19-37)33(36-34)38-5/h8-19,32H,6-7,20-21H2,1-5H3
• InChIKey: GDXXEHUMRRCDCN-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 76.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 135360879) is 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is CCOC(COc1ccc(-c2cccc(-c3cccc(COc4nc(OC)c(C=O)cc4Cl)c3C)c2C)cc1)OCC.

What is the InChIKey of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is GDXXEHUMRRCDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClNO6/c1-6-39-32(40-7-2)21-41-27-16-14-24(15-17-27)28-11-9-13-30(23(28)4)29-12-8-10-25(22(29)3)20-42-34-31(35)18-26(19-37)33(36-34)38-5/h8-19,32H,6-7,20-21H2,1-5H3.

What are the key properties of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 590.12 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 135360879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).