5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine

C32H37F2NO — CID 70265006

About 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine

5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine (PubChem CID 70265006) has the molecular formula C32H37F2NO and a molecular weight of 489.65 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
• PubChem CID: 70265006
• Molecular Formula: C32H37F2NO
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.28
• IUPAC Name: 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
• SMILES: C=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)nc2)c(F)c1F
• InChI: InChI=1S/C32H37F2NO/c1-4-6-10-22-36-24(3)12-8-7-9-13-25-14-16-26(17-15-25)30-21-19-28(23-35-30)29-20-18-27(11-5-2)31(33)32(29)34/h5,9,13-21,23-24H,2,4,6-8,10-12,22H2,1,3H3/b13-9+
• InChIKey: MLGWERBTTQADNY-UKTHLTGXSA-N
• XLogP: 9.20
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine?

The IUPAC name of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine (CID 70265006) is 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine.

What is the SMILES notation for 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine?

The canonical SMILES for 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine is C=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)nc2)c(F)c1F.

What is the InChIKey of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine?

The InChIKey is MLGWERBTTQADNY-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H37F2NO/c1-4-6-10-22-36-24(3)12-8-7-9-13-25-14-16-26(17-15-25)30-21-19-28(23-35-30)29-20-18-27(11-5-2)31(33)32(29)34/h5,9,13-21,23-24H,2,4,6-8,10-12,22H2,1,3H3/b13-9+.

What are the key properties of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine?

5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine has a molecular weight of 489.65 g/mol, XLogP of 9.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine is sourced from PubChem (CID 70265006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).