2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine

C31H30FNO — CID 126635879

About 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine

2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine (PubChem CID 126635879) has the molecular formula C31H30FNO and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine
• PubChem CID: 126635879
• Molecular Formula: C31H30FNO
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.23
• IUPAC Name: 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine
• SMILES: C=C(/C=C/c1ccc(/C=C\C)c(C)c1)CC(=C)/C=C/c1ccc(OCc2ccccn2)c(F)c1
• InChI: InChI=1S/C31H30FNO/c1-5-8-28-16-14-26(20-25(28)4)12-10-23(2)19-24(3)11-13-27-15-17-31(30(32)21-27)34-22-29-9-6-7-18-33-29/h5-18,20-21H,2-3,19,22H2,1,4H3/b8-5-,12-10+,13-11+
• InChIKey: FBXFNHPQCBHWHU-VNJHXVOLSA-N
• XLogP: 8.37
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine?

The IUPAC name of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine (CID 126635879) is 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine.

What is the SMILES notation for 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine?

The canonical SMILES for 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine is C=C(/C=C/c1ccc(/C=C\C)c(C)c1)CC(=C)/C=C/c1ccc(OCc2ccccn2)c(F)c1.

What is the InChIKey of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine?

The InChIKey is FBXFNHPQCBHWHU-VNJHXVOLSA-N. The full InChI is InChI=1S/C31H30FNO/c1-5-8-28-16-14-26(20-25(28)4)12-10-23(2)19-24(3)11-13-27-15-17-31(30(32)21-27)34-22-29-9-6-7-18-33-29/h5-18,20-21H,2-3,19,22H2,1,4H3/b8-5-,12-10+,13-11+.

What are the key properties of 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine?

2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine has a molecular weight of 451.59 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine is sourced from PubChem (CID 126635879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).