1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol

C29H26F6O3 — CID 88857230

About 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol

1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol (PubChem CID 88857230) has the molecular formula C29H26F6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol
• PubChem CID: 88857230
• Molecular Formula: C29H26F6O3
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.18
• IUPAC Name: 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol
• SMILES: CCOc1ccc(-c2ccc(OCC3CC=C(c4ccc(C(C)O)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C29H26F6O3/c1-3-37-22-12-10-20(26(32)28(22)34)21-11-13-23(29(35)27(21)33)38-14-16-4-6-17(7-5-16)19-9-8-18(15(2)36)24(30)25(19)31/h6,8-13,15-16,36H,3-5,7,14H2,1-2H3
• InChIKey: LVMSNVFYTZSJIF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol?

The IUPAC name of 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol (CID 88857230) is 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol.

What is the SMILES notation for 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol?

The canonical SMILES for 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol is CCOc1ccc(-c2ccc(OCC3CC=C(c4ccc(C(C)O)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol?

The InChIKey is LVMSNVFYTZSJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6O3/c1-3-37-22-12-10-20(26(32)28(22)34)21-11-13-23(29(35)27(21)33)38-14-16-4-6-17(7-5-16)19-9-8-18(15(2)36)24(30)25(19)31/h6,8-13,15-16,36H,3-5,7,14H2,1-2H3.

What are the key properties of 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol?

1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol has a molecular weight of 536.51 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]ethanol is sourced from PubChem (CID 88857230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).