1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene

C30H33F3O — CID 143909097

About 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene

1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene (PubChem CID 143909097) has the molecular formula C30H33F3O and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 143909097
• Molecular Formula: C30H33F3O
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.25
• IUPAC Name: 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
• SMILES: C=CC1CCC(c2ccc(-c3ccc(CCC(=C)/C(F)=C\C(=C)OCC)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H33F3O/c1-5-22-9-13-24(14-10-22)26-17-18-27(30(33)29(26)32)25-15-11-23(12-16-25)8-7-20(3)28(31)19-21(4)34-6-2/h5,11-12,15-19,22,24H,1,3-4,6-10,13-14H2,2H3/b28-19+
• InChIKey: BGABGGALTJSZBL-TURZUDJPSA-N
• XLogP: 8.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene (CID 143909097) is 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene is C=CC1CCC(c2ccc(-c3ccc(CCC(=C)/C(F)=C\C(=C)OCC)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene?

The InChIKey is BGABGGALTJSZBL-TURZUDJPSA-N. The full InChI is InChI=1S/C30H33F3O/c1-5-22-9-13-24(14-10-22)26-17-18-27(30(33)29(26)32)25-15-11-23(12-16-25)8-7-20(3)28(31)19-21(4)34-6-2/h5,11-12,15-19,22,24H,1,3-4,6-10,13-14H2,2H3/b28-19+.

What are the key properties of 1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene?

1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene has a molecular weight of 466.59 g/mol, XLogP of 8.98, 10 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-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 143909097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).