4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol

C27H24F6O3 — CID 122643430

About 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol

4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol (PubChem CID 122643430) has the molecular formula C27H24F6O3 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol.

Molecular Properties

• Compound Name: 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol
• PubChem CID: 122643430
• Molecular Formula: C27H24F6O3
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.16
• IUPAC Name: 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol
• SMILES: CCOc1ccc(C2CCC(c3ccc(OCc4ccc(O)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C27H24F6O3/c1-2-35-20-11-8-17(23(29)26(20)32)14-3-5-15(6-4-14)18-9-12-21(27(33)24(18)30)36-13-16-7-10-19(34)25(31)22(16)28/h7-12,14-15,34H,2-6,13H2,1H3
• InChIKey: DEWKBVLLJYXFKP-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol?

The IUPAC name of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol (CID 122643430) is 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol.

What is the SMILES notation for 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol?

The canonical SMILES for 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol is CCOc1ccc(C2CCC(c3ccc(OCc4ccc(O)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol?

The InChIKey is DEWKBVLLJYXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6O3/c1-2-35-20-11-8-17(23(29)26(20)32)14-3-5-15(6-4-14)18-9-12-21(27(33)24(18)30)36-13-16-7-10-19(34)25(31)22(16)28/h7-12,14-15,34H,2-6,13H2,1H3.

What are the key properties of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol?

4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol has a molecular weight of 510.47 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorophenoxy]methyl]-2,3-difluorophenol is sourced from PubChem (CID 122643430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).