2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane

C30H27F3O — CID 88571641

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

2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88571641) has the molecular formula C30H27F3O and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88571641
• Molecular Formula: C30H27F3O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
• SMILES: C=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)CC1
• InChI: InChI=1S/C30H27F3O/c1-2-3-4-19-5-7-21(8-6-19)24-14-13-23(17-27(24)31)20-9-11-22(12-10-20)25-15-16-26(28-18-34-28)30(33)29(25)32/h2,7,9-17,19,28H,1,3-6,8,18H2
• InChIKey: DWFPWTOZBKMFFG-UHFFFAOYSA-N
• XLogP: 8.66
• 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	8.66
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-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane (CID 88571641) is 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane.

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

The canonical SMILES for 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane is C=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)cc2F)CC1.

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

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

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

2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 460.54 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88571641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).