5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde

C31H31ClN2O7 — CID 172791447

About 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde

5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde (PubChem CID 172791447) has the molecular formula C31H31ClN2O7 and a molecular weight of 579.05 g/mol. Its IUPAC name is 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde
• PubChem CID: 172791447
• Molecular Formula: C31H31ClN2O7
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.18
• IUPAC Name: 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde
• SMILES: COc1nc(OCc2cccc(-c3cccc(COC4=NC(OC)(OC)C(C=O)C=C4Cl)c3C)c2C)ccc1C=O
• InChI: InChI=1S/C31H31ClN2O7/c1-19-22(17-40-28-13-12-21(15-35)29(33-28)37-3)8-6-10-25(19)26-11-7-9-23(20(26)2)18-41-30-27(32)14-24(16-36)31(34-30,38-4)39-5/h6-16,24H,17-18H2,1-5H3
• InChIKey: PPVDVFHKJSKLDE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 105.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde?

The IUPAC name of 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde (CID 172791447) is 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde.

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

The canonical SMILES for 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde is COc1nc(OCc2cccc(-c3cccc(COC4=NC(OC)(OC)C(C=O)C=C4Cl)c3C)c2C)ccc1C=O.

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

The InChIKey is PPVDVFHKJSKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O7/c1-19-22(17-40-28-13-12-21(15-35)29(33-28)37-3)8-6-10-25(19)26-11-7-9-23(20(26)2)18-41-30-27(32)14-24(16-36)31(34-30,38-4)39-5/h6-16,24H,17-18H2,1-5H3.

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

5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde has a molecular weight of 579.05 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[3-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,2-dimethoxy-3H-pyridine-3-carbaldehyde is sourced from PubChem (CID 172791447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).