3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene

C32H47F3O — CID 88953288

About 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene

3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 88953288) has the molecular formula C32H47F3O and a molecular weight of 504.72 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
• PubChem CID: 88953288
• Molecular Formula: C32H47F3O
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.36
• IUPAC Name: 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
• SMILES: CC/C=C(\C=C(\F)CC1CCC(/C=C/C2=CCC(C3CCC(CCC)CC3)C(F)=C2F)CC1)OCC
• InChI: InChI=1S/C32H47F3O/c1-4-7-23-13-16-26(17-14-23)30-20-19-27(31(34)32(30)35)18-15-24-9-11-25(12-10-24)21-28(33)22-29(8-5-2)36-6-3/h8,15,18-19,22-26,30H,4-7,9-14,16-17,20-21H2,1-3H3/b18-15+,28-22+,29-8+
• InChIKey: MRMNZXPGABZYDQ-WLDMPAGHSA-N
• XLogP: 10.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	10.63
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene?

The IUPAC name of 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene (CID 88953288) is 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene.

What is the SMILES notation for 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene?

The canonical SMILES for 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene is CC/C=C(\C=C(\F)CC1CCC(/C=C/C2=CCC(C3CCC(CCC)CC3)C(F)=C2F)CC1)OCC.

What is the InChIKey of 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene?

The InChIKey is MRMNZXPGABZYDQ-WLDMPAGHSA-N. The full InChI is InChI=1S/C32H47F3O/c1-4-7-23-13-16-26(17-14-23)30-20-19-27(31(34)32(30)35)18-15-24-9-11-25(12-10-24)21-28(33)22-29(8-5-2)36-6-3/h8,15,18-19,22-26,30H,4-7,9-14,16-17,20-21H2,1-3H3/b18-15+,28-22+,29-8+.

What are the key properties of 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene?

3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 504.72 g/mol, XLogP of 10.63, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 88953288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).