[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate

C29H24F4O3 — CID 88964245

About [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate

[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate (PubChem CID 88964245) has the molecular formula C29H24F4O3 and a molecular weight of 496.50 g/mol. Its IUPAC name is [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
• PubChem CID: 88964245
• Molecular Formula: C29H24F4O3
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.17
• IUPAC Name: [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
• SMILES: C=CC1CCC(c2ccc(-c3ccc(OC(=O)c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C29H24F4O3/c1-2-16-3-5-17(6-4-16)20-11-12-21(26(31)25(20)30)18-7-9-19(10-8-18)36-29(34)23-14-13-22(24-15-35-24)27(32)28(23)33/h2,7-14,16-17,24H,1,3-6,15H2
• InChIKey: MUWIVLLZGOIHIW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?

The IUPAC name of [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate (CID 88964245) is [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate.

What is the SMILES notation for [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?

The canonical SMILES for [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate is C=CC1CCC(c2ccc(-c3ccc(OC(=O)c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1.

What is the InChIKey of [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?

The InChIKey is MUWIVLLZGOIHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4O3/c1-2-16-3-5-17(6-4-16)20-11-12-21(26(31)25(20)30)18-7-9-19(10-8-18)36-29(34)23-14-13-22(24-15-35-24)27(32)28(23)33/h2,7-14,16-17,24H,1,3-6,15H2.

What are the key properties of [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate?

[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate has a molecular weight of 496.50 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]phenyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate is sourced from PubChem (CID 88964245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).