1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene

C37H43F3O — CID 67738001

About 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene (PubChem CID 67738001) has the molecular formula C37H43F3O and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
• PubChem CID: 67738001
• Molecular Formula: C37H43F3O
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
• SMILES: C/C=C/CCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C37H43F3O/c1-3-5-6-7-25-8-10-26(11-9-25)27-12-16-29(17-13-27)32-21-20-31(24-34(32)38)28-14-18-30(19-15-28)33-22-23-35(41-4-2)37(40)36(33)39/h3,5,14-15,18-27,29H,4,6-13,16-17H2,1-2H3/b5-3+
• InChIKey: BAEDGJDUMFBKAI-HWKANZROSA-N
• XLogP: 11.27
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene (CID 67738001) is 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene.

What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene?

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene is C/C=C/CCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene?

The InChIKey is BAEDGJDUMFBKAI-HWKANZROSA-N. The full InChI is InChI=1S/C37H43F3O/c1-3-5-6-7-25-8-10-26(11-9-25)27-12-16-29(17-13-27)32-21-20-31(24-34(32)38)28-14-18-30(19-15-28)33-22-23-35(41-4-2)37(40)36(33)39/h3,5,14-15,18-27,29H,4,6-13,16-17H2,1-2H3/b5-3+.

What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene?

1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene has a molecular weight of 560.74 g/mol, XLogP of 11.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene is sourced from PubChem (CID 67738001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).