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

C38H40F6O2 — CID 58453779

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

1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 58453779) has the molecular formula C38H40F6O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 58453779
• Molecular Formula: C38H40F6O2
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.29
• IUPAC Name: 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
• SMILES: C/C=C/CCc1ccc(-c2ccc(COC3CCC(C4CC=C(c5ccc(OCC)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C38H40F6O2/c1-3-5-6-7-26-14-18-30(36(42)33(26)39)31-19-15-27(34(40)37(31)43)22-46-28-16-12-24(13-17-28)23-8-10-25(11-9-23)29-20-21-32(45-4-2)38(44)35(29)41/h3,5,10,14-15,18-21,23-24,28H,4,6-9,11-13,16-17,22H2,1-2H3/b5-3+
• InChIKey: RIWKQGAAXWKRJL-HWKANZROSA-N
• XLogP: 11.05
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	11.05
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-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene (CID 58453779) is 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene is C/C=C/CCc1ccc(-c2ccc(COC3CCC(C4CC=C(c5ccc(OCC)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F.

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

The InChIKey is RIWKQGAAXWKRJL-HWKANZROSA-N. The full InChI is InChI=1S/C38H40F6O2/c1-3-5-6-7-26-14-18-30(36(42)33(26)39)31-19-15-27(34(40)37(31)43)22-46-28-16-12-24(13-17-28)23-8-10-25(11-9-23)29-20-21-32(45-4-2)38(44)35(29)41/h3,5,10,14-15,18-21,23-24,28H,4,6-9,11-13,16-17,22H2,1-2H3/b5-3+.

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

1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 642.72 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 58453779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).