6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

C22H18F6N2O6 — CID 162609842

About 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 162609842) has the molecular formula C22H18F6N2O6 and a molecular weight of 520.38 g/mol. Its IUPAC name is 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
• PubChem CID: 162609842
• Molecular Formula: C22H18F6N2O6
• Molecular Weight: 520.38 g/mol
• Exact Mass: 520.11
• IUPAC Name: 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
• SMILES: C=C/C=C\CC(Oc1nc(OC)c(C=O)cc1C(F)(F)F)Oc1nc(OC)c(C=O)cc1C(F)(F)F
• InChI: InChI=1S/C22H18F6N2O6/c1-4-5-6-7-16(35-19-14(21(23,24)25)8-12(10-31)17(29-19)33-2)36-20-15(22(26,27)28)9-13(11-32)18(30-20)34-3/h4-6,8-11,16H,1,7H2,2-3H3/b6-5-
• InChIKey: ALEPOLINHJSECH-WAYWQWQTSA-N
• XLogP: 5.07
• TPSA: 96.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?

The IUPAC name of 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 162609842) is 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

What is the SMILES notation for 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?

The canonical SMILES for 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is C=C/C=C\CC(Oc1nc(OC)c(C=O)cc1C(F)(F)F)Oc1nc(OC)c(C=O)cc1C(F)(F)F.

What is the InChIKey of 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?

The InChIKey is ALEPOLINHJSECH-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H18F6N2O6/c1-4-5-6-7-16(35-19-14(21(23,24)25)8-12(10-31)17(29-19)33-2)36-20-15(22(26,27)28)9-13(11-32)18(30-20)34-3/h4-6,8-11,16H,1,7H2,2-3H3/b6-5-.

What are the key properties of 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?

6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 520.38 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3Z)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]hexa-3,5-dienoxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 162609842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).