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

C38H44F6O2 — CID 88893817

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

1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol (PubChem CID 88893817) has the molecular formula C38H44F6O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol
• PubChem CID: 88893817
• Molecular Formula: C38H44F6O2
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.32
• IUPAC Name: 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(C2CCC(CCC3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C38H44F6O2/c1-3-5-31(45)30-19-17-27(34(40)37(30)43)25-14-10-23(11-15-25)7-6-22-8-12-24(13-9-22)26-16-18-28(35(41)33(26)39)29-20-21-32(46-4-2)38(44)36(29)42/h16-25,31,45H,3-15H2,1-2H3
• InChIKey: QQZORHINIRNJDR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol (CID 88893817) is 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol.

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

The canonical SMILES for 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol is CCCC(O)c1ccc(C2CCC(CCC3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F.

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

The InChIKey is QQZORHINIRNJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F6O2/c1-3-5-31(45)30-19-17-27(34(40)37(30)43)25-14-10-23(11-15-25)7-6-22-8-12-24(13-9-22)26-16-18-28(35(41)33(26)39)29-20-21-32(46-4-2)38(44)36(29)42/h16-25,31,45H,3-15H2,1-2H3.

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

1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol has a molecular weight of 646.76 g/mol, XLogP of 11.45, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]butan-1-ol is sourced from PubChem (CID 88893817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).