1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene

C35H44F4O — CID 118886202

About 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene

1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene (PubChem CID 118886202) has the molecular formula C35H44F4O and a molecular weight of 556.73 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 118886202
• Molecular Formula: C35H44F4O
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.33
• IUPAC Name: 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene
• SMILES: C=CCCOc1ccc(-c2ccc(C3CCC(CC/C=C/C4CCC(CCC)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C35H44F4O/c1-3-5-23-40-31-22-21-30(34(38)35(31)39)29-20-19-28(32(36)33(29)37)27-17-15-26(16-18-27)10-7-6-9-25-13-11-24(8-4-2)12-14-25/h3,6,9,19-22,24-27H,1,4-5,7-8,10-18,23H2,2H3/b9-6+
• InChIKey: SBTOTMSPLNSJIL-RMKNXTFCSA-N
• XLogP: 11.08
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	11.08
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-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene (CID 118886202) is 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene is C=CCCOc1ccc(-c2ccc(C3CCC(CC/C=C/C4CCC(CCC)CC4)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene?

The InChIKey is SBTOTMSPLNSJIL-RMKNXTFCSA-N. The full InChI is InChI=1S/C35H44F4O/c1-3-5-23-40-31-22-21-30(34(38)35(31)39)29-20-19-28(32(36)33(29)37)27-17-15-26(16-18-27)10-7-6-9-25-13-11-24(8-4-2)12-14-25/h3,6,9,19-22,24-27H,1,4-5,7-8,10-18,23H2,2H3/b9-6+.

What are the key properties of 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene?

1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene has a molecular weight of 556.73 g/mol, XLogP of 11.08, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enoxy-4-[2,3-difluoro-4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 118886202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).