1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol

C31H35F3O3 — CID 70946072

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

1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol (PubChem CID 70946072) has the molecular formula C31H35F3O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol
• PubChem CID: 70946072
• Molecular Formula: C31H35F3O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(-c2ccc(COC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C31H35F3O3/c1-3-5-28(35)22-8-6-21(7-9-22)26-16-12-24(30(33)31(26)34)19-37-25-14-10-20(11-15-25)23-13-17-29(36-4-2)27(32)18-23/h6-9,12-13,16-18,20,25,28,35H,3-5,10-11,14-15,19H2,1-2H3
• InChIKey: QTEDSKCZTQFEKY-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	8.25
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-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol (CID 70946072) is 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol is CCCC(O)c1ccc(-c2ccc(COC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1.

What is the InChIKey of 1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol?

The InChIKey is QTEDSKCZTQFEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O3/c1-3-5-28(35)22-8-6-21(7-9-22)26-16-12-24(30(33)31(26)34)19-37-25-14-10-20(11-15-25)23-13-17-29(36-4-2)27(32)18-23/h6-9,12-13,16-18,20,25,28,35H,3-5,10-11,14-15,19H2,1-2H3.

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

1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol has a molecular weight of 512.61 g/mol, XLogP of 8.25, 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-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol is sourced from PubChem (CID 70946072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).