1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene

C34H36F6O2 — CID 88856476

About 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene

1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene (PubChem CID 88856476) has the molecular formula C34H36F6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene
• PubChem CID: 88856476
• Molecular Formula: C34H36F6O2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.26
• IUPAC Name: 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene
• SMILES: C/C=C/CCc1ccc(C2CCC(c3ccc(COc4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C34H36F6O2/c1-3-5-7-8-23-13-15-25(31(37)29(23)35)21-9-11-22(12-10-21)26-16-14-24(30(36)32(26)38)20-42-28-18-17-27(33(39)34(28)40)41-19-6-4-2/h3,5,13-18,21-22H,4,6-12,19-20H2,1-2H3/b5-3+
• InChIKey: BXQSVUQYHWFHGZ-HWKANZROSA-N
• XLogP: 10.23
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene?

The IUPAC name of 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene (CID 88856476) is 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene.

What is the SMILES notation for 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene?

The canonical SMILES for 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene is C/C=C/CCc1ccc(C2CCC(c3ccc(COc4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene?

The InChIKey is BXQSVUQYHWFHGZ-HWKANZROSA-N. The full InChI is InChI=1S/C34H36F6O2/c1-3-5-7-8-23-13-15-25(31(37)29(23)35)21-9-11-22(12-10-21)26-16-14-24(30(36)32(26)38)20-42-28-18-17-27(33(39)34(28)40)41-19-6-4-2/h3,5,13-18,21-22H,4,6-12,19-20H2,1-2H3/b5-3+.

What are the key properties of 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene?

1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene has a molecular weight of 590.65 g/mol, XLogP of 10.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-4-[[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]methoxy]-2,3-difluorobenzene is sourced from PubChem (CID 88856476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).