1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene

C36H53F3O — CID 122502348

About 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene

1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene (PubChem CID 122502348) has the molecular formula C36H53F3O and a molecular weight of 558.81 g/mol. Its IUPAC name is 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene.

Molecular Properties

• Compound Name: 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
• PubChem CID: 122502348
• Molecular Formula: C36H53F3O
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.40
• IUPAC Name: 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene
• SMILES: C/C=C/CCCCC1CCC(CCC2CCC(/C=C/C3CCC(C(F)(F)Oc4cccc(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C36H53F3O/c1-2-3-4-5-6-8-28-11-13-29(14-12-28)15-16-30-17-19-31(20-18-30)21-22-32-23-25-33(26-24-32)36(38,39)40-35-10-7-9-34(37)27-35/h2-3,7,9-10,21-22,27-33H,4-6,8,11-20,23-26H2,1H3/b3-2+,22-21+
• InChIKey: SUIKJGHAVAKQDI-PFGYVFLGSA-N
• XLogP: 11.69
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	11.69
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 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene?

The IUPAC name of 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene (CID 122502348) is 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene.

What is the SMILES notation for 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene?

The canonical SMILES for 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene is C/C=C/CCCCC1CCC(CCC2CCC(/C=C/C3CCC(C(F)(F)Oc4cccc(F)c4)CC3)CC2)CC1.

What is the InChIKey of 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene?

The InChIKey is SUIKJGHAVAKQDI-PFGYVFLGSA-N. The full InChI is InChI=1S/C36H53F3O/c1-2-3-4-5-6-8-28-11-13-29(14-12-28)15-16-30-17-19-31(20-18-30)21-22-32-23-25-33(26-24-32)36(38,39)40-35-10-7-9-34(37)27-35/h2-3,7,9-10,21-22,27-33H,4-6,8,11-20,23-26H2,1H3/b3-2+,22-21+.

What are the key properties of 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene?

1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene has a molecular weight of 558.81 g/mol, XLogP of 11.69, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[4-[(E)-2-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-3-fluorobenzene is sourced from PubChem (CID 122502348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).