1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol

C36H38F6O3 — CID 88893998

About 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol

1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol (PubChem CID 88893998) has the molecular formula C36H38F6O3 and a molecular weight of 632.69 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
• PubChem CID: 88893998
• Molecular Formula: C36H38F6O3
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.27
• IUPAC Name: 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
• SMILES: CCOc1ccc(-c2ccc(C3=CCC(OCC4CCC(c5ccc(C(O)CC)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C36H38F6O3/c1-3-29(43)28-16-14-25(32(38)35(28)41)21-7-5-20(6-8-21)19-45-23-11-9-22(10-12-23)24-13-15-26(33(39)31(24)37)27-17-18-30(44-4-2)36(42)34(27)40/h9,13-18,20-21,23,29,43H,3-8,10-12,19H2,1-2H3
• InChIKey: UUFXCLQEUXSGQK-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The IUPAC name of 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol (CID 88893998) is 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol.

What is the SMILES notation for 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The canonical SMILES for 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol is CCOc1ccc(-c2ccc(C3=CCC(OCC4CCC(c5ccc(C(O)CC)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The InChIKey is UUFXCLQEUXSGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6O3/c1-3-29(43)28-16-14-25(32(38)35(28)41)21-7-5-20(6-8-21)19-45-23-11-9-22(10-12-23)24-13-15-26(33(39)31(24)37)27-17-18-30(44-4-2)36(42)34(27)40/h9,13-18,20-21,23,29,43H,3-8,10-12,19H2,1-2H3.

What are the key properties of 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol has a molecular weight of 632.69 g/mol, XLogP of 9.96, 10 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-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol is sourced from PubChem (CID 88893998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).