2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine

C28H29NO2 — CID 58095703

About 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine

2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine (PubChem CID 58095703) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
• PubChem CID: 58095703
• Molecular Formula: C28H29NO2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.22
• IUPAC Name: 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
• SMILES: C=C(OC)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1
• InChI: InChI=1S/C28H29NO2/c1-20(30-2)22-7-10-23(11-8-22)28(18-21-6-9-25(28)17-21)24-12-14-27(15-13-24)31-19-26-5-3-4-16-29-26/h3-5,7-8,10-16,21,25H,1,6,9,17-19H2,2H3/t21?,25?,28-/m0/s1
• InChIKey: MCIXDAKKYVTUMA-SPTTVWGDSA-N
• XLogP: 6.38
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?

The IUPAC name of 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine (CID 58095703) is 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine.

What is the SMILES notation for 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?

The canonical SMILES for 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine is C=C(OC)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1.

What is the InChIKey of 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?

The InChIKey is MCIXDAKKYVTUMA-SPTTVWGDSA-N. The full InChI is InChI=1S/C28H29NO2/c1-20(30-2)22-7-10-23(11-8-22)28(18-21-6-9-25(28)17-21)24-12-14-27(15-13-24)31-19-26-5-3-4-16-29-26/h3-5,7-8,10-16,21,25H,1,6,9,17-19H2,2H3/t21?,25?,28-/m0/s1.

What are the key properties of 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?

2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine has a molecular weight of 411.55 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 58095703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).