4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene

C₂₃H₃₂F₂O — CID 143211271

About 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene

4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene (PubChem CID 143211271) has the molecular formula C₂₃H₃₂F₂O and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene.

Molecular Properties

• Compound Name: 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene
• PubChem CID: 143211271
• Molecular Formula: C₂₃H₃₂F₂O
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24
• IUPAC Name: 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene
• SMILES: C=CCOC1=C(C=C)C=C(C2CCC(CCCCC)CC2)CC(F)=C1F
• InChI: InChI=1S/C23H32F2O/c1-4-7-8-9-17-10-12-19(13-11-17)20-15-18(6-3)23(26-14-5-2)22(25)21(24)16-20/h5-6,15,17,19H,2-4,7-14,16H2,1H3
• InChIKey: PGUHVXODAYKHPE-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?

The IUPAC name of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene (CID 143211271) is 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene.

What is the SMILES notation for 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?

The canonical SMILES for 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene is C=CCOC1=C(C=C)C=C(C2CCC(CCCCC)CC2)CC(F)=C1F.

What is the InChIKey of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?

The InChIKey is PGUHVXODAYKHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O/c1-4-7-8-9-17-10-12-19(13-11-17)20-15-18(6-3)23(26-14-5-2)22(25)21(24)16-20/h5-6,15,17,19H,2-4,7-14,16H2,1H3.

What are the key properties of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?

4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene has a molecular weight of 362.50 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 143211271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143211271 — identifiers, structure, computed properties (public domain)

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