1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene

C38H40F6O2 — CID 76790642

About 1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 76790642) 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-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 76790642
• Molecular Formula: C38H40F6O2
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.29
• IUPAC Name: 1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CC=CCCc1ccc(C2CCC(OCc3ccc(C4CC=C(c5ccc(OCC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C38H40F6O2/c1-3-5-6-7-26-14-18-29(35(41)33(26)39)25-12-16-28(17-13-25)46-22-27-15-19-30(36(42)34(27)40)23-8-10-24(11-9-23)31-20-21-32(45-4-2)38(44)37(31)43/h3,5,10,14-15,18-21,23,25,28H,4,6-9,11-13,16-17,22H2,1-2H3
• InChIKey: QJIYMRDTUAUSER-UHFFFAOYSA-N
• XLogP: 11.02
• 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	11.02
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-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene (CID 76790642) is 1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene is CC=CCCc1ccc(C2CCC(OCc3ccc(C4CC=C(c5ccc(OCC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.

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

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

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

1-[4-[4-[[4-(2,3-difluoro-4-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 642.72 g/mol, XLogP of 11.02, 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-pent-3-enylphenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 76790642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).