1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene

C30H29F3O — CID 77470869

About 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene

1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene (PubChem CID 77470869) has the molecular formula C30H29F3O and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 77470869
• Molecular Formula: C30H29F3O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
• SMILES: C=CC1CCC(c2ccc(-c3ccc(C=Cc4ccc(OCC)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H29F3O/c1-3-20-7-12-23(13-8-20)25-16-17-26(30(33)29(25)32)24-14-9-21(10-15-24)5-6-22-11-18-28(34-4-2)27(31)19-22/h3,5-6,9-11,14-20,23H,1,4,7-8,12-13H2,2H3
• InChIKey: HENWCUGISOFEJP-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene (CID 77470869) is 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene is C=CC1CCC(c2ccc(-c3ccc(C=Cc4ccc(OCC)c(F)c4)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?

The InChIKey is HENWCUGISOFEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O/c1-3-20-7-12-23(13-8-20)25-16-17-26(30(33)29(25)32)24-14-9-21(10-15-24)5-6-22-11-18-28(34-4-2)27(31)19-22/h3,5-6,9-11,14-20,23H,1,4,7-8,12-13H2,2H3.

What are the key properties of 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene?

1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 462.56 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 77470869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).