1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene

C32H30F6O2 — CID 88856344

About 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 88856344) has the molecular formula C32H30F6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 88856344
• Molecular Formula: C32H30F6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: C/C=C/CCc1ccc(OCC2CC=C(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C32H30F6O2/c1-3-5-6-7-21-12-16-26(31(37)27(21)33)40-18-19-8-10-20(11-9-19)22-13-14-23(29(35)28(22)34)24-15-17-25(39-4-2)32(38)30(24)36/h3,5,10,12-17,19H,4,6-9,11,18H2,1-2H3/b5-3+
• InChIKey: DVOSXHTZPMKYEZ-HWKANZROSA-N
• XLogP: 9.36
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene (CID 88856344) is 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene is C/C=C/CCc1ccc(OCC2CC=C(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is DVOSXHTZPMKYEZ-HWKANZROSA-N. The full InChI is InChI=1S/C32H30F6O2/c1-3-5-6-7-21-12-16-26(31(37)27(21)33)40-18-19-8-10-20(11-9-19)22-13-14-23(29(35)28(22)34)24-15-17-25(39-4-2)32(38)30(24)36/h3,5,10,12-17,19H,4,6-9,11,18H2,1-2H3/b5-3+.

What are the key properties of 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 560.58 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 88856344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).