2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine

C35H34N2O3 — CID 145263997

About 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine

2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine (PubChem CID 145263997) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
• PubChem CID: 145263997
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
• SMILES: C=C(/C=C/c1ccc(OCc2ccccn2)cc1C)CC(=C)/C=C/c1ccc(OCc2ccccn2)cc1OC
• InChI: InChI=1S/C35H34N2O3/c1-26(11-13-29-15-17-33(22-28(29)3)39-24-31-9-5-7-19-36-31)21-27(2)12-14-30-16-18-34(23-35(30)38-4)40-25-32-10-6-8-20-37-32/h5-20,22-23H,1-2,21,24-25H2,3-4H3/b13-11+,14-12+
• InChIKey: PQCDXMPFSHEGFU-PHEQNACWSA-N
• XLogP: 8.18
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine?

The IUPAC name of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine (CID 145263997) is 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine.

What is the SMILES notation for 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine?

The canonical SMILES for 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine is C=C(/C=C/c1ccc(OCc2ccccn2)cc1C)CC(=C)/C=C/c1ccc(OCc2ccccn2)cc1OC.

What is the InChIKey of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine?

The InChIKey is PQCDXMPFSHEGFU-PHEQNACWSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-26(11-13-29-15-17-33(22-28(29)3)39-24-31-9-5-7-19-36-31)21-27(2)12-14-30-16-18-34(23-35(30)38-4)40-25-32-10-6-8-20-37-32/h5-20,22-23H,1-2,21,24-25H2,3-4H3/b13-11+,14-12+.

What are the key properties of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine?

2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine has a molecular weight of 530.67 g/mol, XLogP of 8.18, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine is sourced from PubChem (CID 145263997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).