2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene

C26H36F2O — CID 90161515

About 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene

2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene (PubChem CID 90161515) has the molecular formula C26H36F2O and a molecular weight of 402.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
• PubChem CID: 90161515
• Molecular Formula: C26H36F2O
• Molecular Weight: 402.57 g/mol
• Exact Mass: 402.27
• IUPAC Name: 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
• SMILES: C/C=C/Oc1ccc(C2CCC(C3CCC(/C=C/CCC)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C26H36F2O/c1-3-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-24(29-18-4-2)26(28)25(23)27/h4,6-7,16-22H,3,5,8-15H2,1-2H3/b7-6+,18-4+
• InChIKey: XBBWRKCUDLPCPP-OUTJFGBPSA-N
• XLogP: 8.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.57
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?

The IUPAC name of 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene (CID 90161515) is 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?

The canonical SMILES for 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene is C/C=C/Oc1ccc(C2CCC(C3CCC(/C=C/CCC)CC3)CC2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?

The InChIKey is XBBWRKCUDLPCPP-OUTJFGBPSA-N. The full InChI is InChI=1S/C26H36F2O/c1-3-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-24(29-18-4-2)26(28)25(23)27/h4,6-7,16-22H,3,5,8-15H2,1-2H3/b7-6+,18-4+.

What are the key properties of 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?

2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene has a molecular weight of 402.57 g/mol, XLogP of 8.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene is sourced from PubChem (CID 90161515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).