6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

C30H30N2O6 — CID 134309887

About 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 134309887) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 134309887
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)nc1OC
• InChI: InChI=1S/C30H30N2O6/c1-19-22(17-37-27-14-12-21(16-33)29(31-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(34-3)30(32-28)36-5/h6-16H,17-18H2,1-5H3
• InChIKey: CPFKYJJDYZIYCO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 89.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 134309887) is 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is COc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OC)n4)c3C)c2C)nc1OC.

What is the InChIKey of 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is CPFKYJJDYZIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-19-22(17-37-27-14-12-21(16-33)29(31-27)35-4)8-6-10-24(19)25-11-7-9-23(20(25)2)18-38-28-15-13-26(34-3)30(32-28)36-5/h6-16H,17-18H2,1-5H3.

What are the key properties of 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 514.58 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[3-[(5,6-dimethoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 134309887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).