4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol

C35H38F6O3 — CID 88893988

About 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol

4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol (PubChem CID 88893988) has the molecular formula C35H38F6O3 and a molecular weight of 620.67 g/mol. Its IUPAC name is 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol.

Molecular Properties

• Compound Name: 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol
• PubChem CID: 88893988
• Molecular Formula: C35H38F6O3
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.27
• IUPAC Name: 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol
• SMILES: CCCC(O)c1ccc(C2CCC(OCC3CCC(c4ccc(-c5ccc(O)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C35H38F6O3/c1-2-3-28(42)27-15-13-24(31(37)34(27)40)21-8-10-22(11-9-21)44-18-19-4-6-20(7-5-19)23-12-14-25(32(38)30(23)36)26-16-17-29(43)35(41)33(26)39/h12-17,19-22,28,42-43H,2-11,18H2,1H3
• InChIKey: YYRAJQJWUROLSX-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol?

The IUPAC name of 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol (CID 88893988) is 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol.

What is the SMILES notation for 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol?

The canonical SMILES for 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol is CCCC(O)c1ccc(C2CCC(OCC3CCC(c4ccc(-c5ccc(O)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F.

What is the InChIKey of 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol?

The InChIKey is YYRAJQJWUROLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F6O3/c1-2-3-28(42)27-15-13-24(31(37)34(27)40)21-8-10-22(11-9-21)44-18-19-4-6-20(7-5-19)23-12-14-25(32(38)30(23)36)26-16-17-29(43)35(41)33(26)39/h12-17,19-22,28,42-43H,2-11,18H2,1H3.

What are the key properties of 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol?

4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol has a molecular weight of 620.67 g/mol, XLogP of 9.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenol is sourced from PubChem (CID 88893988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).