1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol

C37H42F6O3 — CID 88893933

About 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol

1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol (PubChem CID 88893933) has the molecular formula C37H42F6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol
• PubChem CID: 88893933
• Molecular Formula: C37H42F6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(-c2ccc(OCC3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C37H42F6O3/c1-3-5-29(44)28-15-14-26(33(39)35(28)41)27-17-19-31(37(43)34(27)40)46-20-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-16-18-30(45-4-2)36(42)32(25)38/h14-19,21-24,29,44H,3-13,20H2,1-2H3
• InChIKey: WCBOYOILLKLJPS-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	10.58
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)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol (CID 88893933) is 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol is CCCC(O)c1ccc(-c2ccc(OCC3CCC(C4CCC(c5ccc(OCC)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)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol?

The InChIKey is WCBOYOILLKLJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6O3/c1-3-5-29(44)28-15-14-26(33(39)35(28)41)27-17-19-31(37(43)34(27)40)46-20-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-16-18-30(45-4-2)36(42)32(25)38/h14-19,21-24,29,44H,3-13,20H2,1-2H3.

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

1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol has a molecular weight of 648.73 g/mol, XLogP of 10.58, 11 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)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol is sourced from PubChem (CID 88893933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).