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

C33H38F2O — CID 154607414

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

1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene (PubChem CID 154607414) has the molecular formula C33H38F2O and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
• PubChem CID: 154607414
• Molecular Formula: C33H38F2O
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
• SMILES: C/C=C/CCc1ccc(-c2ccc(C3CCC(CCc4ccc(OCC)c(F)c4F)CC3)cc2)cc1
• InChI: InChI=1S/C33H38F2O/c1-3-5-6-7-24-8-13-26(14-9-24)28-18-20-29(21-19-28)27-15-10-25(11-16-27)12-17-30-22-23-31(36-4-2)33(35)32(30)34/h3,5,8-9,13-14,18-23,25,27H,4,6-7,10-12,15-17H2,1-2H3/b5-3+
• InChIKey: PMDYZXGQWJXSOV-HWKANZROSA-N
• XLogP: 9.45
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	9.45
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-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene (CID 154607414) is 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene is C/C=C/CCc1ccc(-c2ccc(C3CCC(CCc4ccc(OCC)c(F)c4F)CC3)cc2)cc1.

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

The InChIKey is PMDYZXGQWJXSOV-HWKANZROSA-N. The full InChI is InChI=1S/C33H38F2O/c1-3-5-6-7-24-8-13-26(14-9-24)28-18-20-29(21-19-28)27-15-10-25(11-16-27)12-17-30-22-23-31(36-4-2)33(35)32(30)34/h3,5,8-9,13-14,18-23,25,27H,4,6-7,10-12,15-17H2,1-2H3/b5-3+.

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

1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene has a molecular weight of 488.66 g/mol, XLogP of 9.45, 10 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-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 154607414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).