1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene

C29H31F3O2 — CID 143909126

About 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene

1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene (PubChem CID 143909126) has the molecular formula C29H31F3O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene
• PubChem CID: 143909126
• Molecular Formula: C29H31F3O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene
• SMILES: C=CC1CCC(c2ccc(-c3ccc(OCC(=C)/C(F)=C\C(=C)OCC)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C29H31F3O2/c1-5-21-7-9-22(10-8-21)25-15-16-26(29(32)28(25)31)23-11-13-24(14-12-23)34-18-19(3)27(30)17-20(4)33-6-2/h5,11-17,21-22H,1,3-4,6-10,18H2,2H3/b27-17+
• InChIKey: NJNYDVMTICUECU-WPWMEQJKSA-N
• XLogP: 8.43
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene (CID 143909126) is 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene is C=CC1CCC(c2ccc(-c3ccc(OCC(=C)/C(F)=C\C(=C)OCC)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene?

The InChIKey is NJNYDVMTICUECU-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H31F3O2/c1-5-21-7-9-22(10-8-21)25-15-16-26(29(32)28(25)31)23-11-13-24(14-12-23)34-18-19(3)27(30)17-20(4)33-6-2/h5,11-17,21-22H,1,3-4,6-10,18H2,2H3/b27-17+.

What are the key properties of 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene?

1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene has a molecular weight of 468.56 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 143909126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).