1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene

C33H36F4O2 — CID 89430128

About 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene

1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene (PubChem CID 89430128) has the molecular formula C33H36F4O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
• PubChem CID: 89430128
• Molecular Formula: C33H36F4O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
• SMILES: CCCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C33H36F4O2/c1-3-5-21-39-29-19-14-25(30(34)33(29)37)11-8-22-6-9-23(10-7-22)27-17-18-28(32(36)31(27)35)24-12-15-26(16-13-24)38-20-4-2/h8,11-19,22-23H,3-7,9-10,20-21H2,1-2H3/b11-8+
• InChIKey: IOYOEHQYFKWUOZ-DHZHZOJOSA-N
• XLogP: 9.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?

The IUPAC name of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene (CID 89430128) is 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene is CCCCOc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?

The InChIKey is IOYOEHQYFKWUOZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H36F4O2/c1-3-5-21-39-29-19-14-25(30(34)33(29)37)11-8-22-6-9-23(10-7-22)27-17-18-28(32(36)31(27)35)24-12-15-26(16-13-24)38-20-4-2/h8,11-19,22-23H,3-7,9-10,20-21H2,1-2H3/b11-8+.

What are the key properties of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene?

1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene has a molecular weight of 540.64 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).