2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane

C29H31F3O2 — CID 88953669

About 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane

2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane (PubChem CID 88953669) has the molecular formula C29H31F3O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane
• PubChem CID: 88953669
• Molecular Formula: C29H31F3O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane
• SMILES: C=CC1CCC(c2ccc(-c3ccc(OCC4C=C(F)C(C5CO5)CC4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C29H31F3O2/c1-2-18-3-6-20(7-4-18)23-13-14-24(29(32)28(23)31)21-8-10-22(11-9-21)33-16-19-5-12-25(26(30)15-19)27-17-34-27/h2,8-11,13-15,18-20,25,27H,1,3-7,12,16-17H2
• InChIKey: MPUIFOBPANEYIC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane?

The IUPAC name of 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane (CID 88953669) is 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane.

What is the SMILES notation for 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane?

The canonical SMILES for 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane is C=CC1CCC(c2ccc(-c3ccc(OCC4C=C(F)C(C5CO5)CC4)cc3)c(F)c2F)CC1.

What is the InChIKey of 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane?

The InChIKey is MPUIFOBPANEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O2/c1-2-18-3-6-20(7-4-18)23-13-14-24(29(32)28(23)31)21-8-10-22(11-9-21)33-16-19-5-12-25(26(30)15-19)27-17-34-27/h2,8-11,13-15,18-20,25,27H,1,3-7,12,16-17H2.

What are the key properties of 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane?

2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane has a molecular weight of 468.56 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenoxy]methyl]-2-fluorocyclohex-2-en-1-yl]oxirane is sourced from PubChem (CID 88953669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).