1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

C33H30N2O6 — CID 142718830

About 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione

1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 142718830) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
• PubChem CID: 142718830
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
• SMILES: COc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1ccc(OCc2ccccn2)cc1OC
• InChI: InChI=1S/C33H30N2O6/c1-38-32-20-30(40-22-26-7-3-5-17-34-26)15-11-24(32)9-13-28(36)19-29(37)14-10-25-12-16-31(21-33(25)39-2)41-23-27-8-4-6-18-35-27/h3-18,20-21H,19,22-23H2,1-2H3
• InChIKey: PATWOZJJXDYCMK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 96.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?

The IUPAC name of 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 142718830) is 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(OCc2ccccn2)ccc1C=CC(=O)CC(=O)C=Cc1ccc(OCc2ccccn2)cc1OC.

What is the InChIKey of 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?

The InChIKey is PATWOZJJXDYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-38-32-20-30(40-22-26-7-3-5-17-34-26)15-11-24(32)9-13-28(36)19-29(37)14-10-25-12-16-31(21-33(25)39-2)41-23-27-8-4-6-18-35-27/h3-18,20-21H,19,22-23H2,1-2H3.

What are the key properties of 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?

1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 550.61 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 142718830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).