2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane

C30H27F3O — CID 88953422

About 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane

2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane (PubChem CID 88953422) has the molecular formula C30H27F3O and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
• PubChem CID: 88953422
• Molecular Formula: C30H27F3O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
• SMILES: C=CC1CC=C(c2ccc(CCc3ccc(-c4ccc(C5CO5)cc4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H27F3O/c1-2-19-3-8-22(9-4-19)26-16-13-23(29(32)30(26)33)12-7-20-5-10-21(11-6-20)25-15-14-24(17-27(25)31)28-18-34-28/h2,5-6,8,10-11,13-17,19,28H,1,3-4,7,9,12,18H2
• InChIKey: AUQAXRCEKHUFGZ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane (CID 88953422) is 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane is C=CC1CC=C(c2ccc(CCc3ccc(-c4ccc(C5CO5)cc4F)cc3)c(F)c2F)CC1.

What is the InChIKey of 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane?

The InChIKey is AUQAXRCEKHUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3O/c1-2-19-3-8-22(9-4-19)26-16-13-23(29(32)30(26)33)12-7-20-5-10-21(11-6-20)25-15-14-24(17-27(25)31)28-18-34-28/h2,5-6,8,10-11,13-17,19,28H,1,3-4,7,9,12,18H2.

What are the key properties of 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane?

2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane has a molecular weight of 460.54 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane is sourced from PubChem (CID 88953422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).