1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene

C35H36F6O — CID 58453582

About 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 58453582) has the molecular formula C35H36F6O and a molecular weight of 586.66 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 58453582
• Molecular Formula: C35H36F6O
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.27
• IUPAC Name: 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCOc1ccc(C2=CCC(c3ccc(CCC4CCC(c5ccc(C)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C35H36F6O/c1-3-42-29-19-18-28(34(40)35(29)41)24-13-11-23(12-14-24)27-17-15-25(31(37)33(27)39)10-7-21-5-8-22(9-6-21)26-16-4-20(2)30(36)32(26)38/h4,13,15-19,21-23H,3,5-12,14H2,1-2H3
• InChIKey: ZETNGDLCDIDVFA-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene (CID 58453582) is 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(C2=CCC(c3ccc(CCC4CCC(c5ccc(C)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.

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

The InChIKey is ZETNGDLCDIDVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6O/c1-3-42-29-19-18-28(34(40)35(29)41)24-13-11-23(12-14-24)27-17-15-25(31(37)33(27)39)10-7-21-5-8-22(9-6-21)26-16-4-20(2)30(36)32(26)38/h4,13,15-19,21-23H,3,5-12,14H2,1-2H3.

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

1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 586.66 g/mol, XLogP of 10.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 58453582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).