5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine

C26H29F4NO — CID 130261277

About 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine

5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine (PubChem CID 130261277) has the molecular formula C26H29F4NO and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine.

Molecular Properties

• Compound Name: 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine
• PubChem CID: 130261277
• Molecular Formula: C26H29F4NO
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.22
• IUPAC Name: 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine
• SMILES: C/C=C/CCc1ccc(C2CCC(c3ccc(OC/C=C/C)c(F)c3F)C(F)(F)C2)cn1
• InChI: InChI=1S/C26H29F4NO/c1-3-5-7-8-20-11-9-19(17-31-20)18-10-13-22(26(29,30)16-18)21-12-14-23(25(28)24(21)27)32-15-6-4-2/h3-6,9,11-12,14,17-18,22H,7-8,10,13,15-16H2,1-2H3/b5-3+,6-4+
• InChIKey: ZPDHWCOTAJNXPD-GGWOSOGESA-N
• XLogP: 7.51
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine?

The IUPAC name of 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine (CID 130261277) is 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine.

What is the SMILES notation for 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine?

The canonical SMILES for 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine is C/C=C/CCc1ccc(C2CCC(c3ccc(OC/C=C/C)c(F)c3F)C(F)(F)C2)cn1.

What is the InChIKey of 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine?

The InChIKey is ZPDHWCOTAJNXPD-GGWOSOGESA-N. The full InChI is InChI=1S/C26H29F4NO/c1-3-5-7-8-20-11-9-19(17-31-20)18-10-13-22(26(29,30)16-18)21-12-14-23(25(28)24(21)27)32-15-6-4-2/h3-6,9,11-12,14,17-18,22H,7-8,10,13,15-16H2,1-2H3/b5-3+,6-4+.

What are the key properties of 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine?

5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine has a molecular weight of 447.52 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-3,3-difluorocyclohexyl]-2-[(E)-pent-3-enyl]pyridine is sourced from PubChem (CID 130261277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).