1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol

C30H30F6O3 — CID 88857111

About 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol

1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol (PubChem CID 88857111) has the molecular formula C30H30F6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
• PubChem CID: 88857111
• Molecular Formula: C30H30F6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
• SMILES: CCOc1ccc(-c2ccc(OCC3CCC(c4ccc(C(O)CC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C30H30F6O3/c1-3-22(37)21-10-9-18(25(31)28(21)34)17-7-5-16(6-8-17)15-39-24-14-12-20(27(33)30(24)36)19-11-13-23(38-4-2)29(35)26(19)32/h9-14,16-17,22,37H,3-8,15H2,1-2H3
• InChIKey: CNTRMRPUKDAAEA-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	8.38
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]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The IUPAC name of 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol (CID 88857111) is 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol.

What is the SMILES notation for 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The canonical SMILES for 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol is CCOc1ccc(-c2ccc(OCC3CCC(c4ccc(C(O)CC)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]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The InChIKey is CNTRMRPUKDAAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6O3/c1-3-22(37)21-10-9-18(25(31)28(21)34)17-7-5-16(6-8-17)15-39-24-14-12-20(27(33)30(24)36)19-11-13-23(38-4-2)29(35)26(19)32/h9-14,16-17,22,37H,3-8,15H2,1-2H3.

What are the key properties of 1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

1-[4-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol has a molecular weight of 552.56 g/mol, XLogP of 8.38, 9 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]cyclohexyl]-2,3-difluorophenyl]propan-1-ol is sourced from PubChem (CID 88857111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).