1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol

C38H40F6O2 — CID 88893864

About 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol

1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol (PubChem CID 88893864) has the molecular formula C38H40F6O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol
• PubChem CID: 88893864
• Molecular Formula: C38H40F6O2
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.29
• IUPAC Name: 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(C2=CCC(CCC3CCC(c4ccc(-c5ccc(C6CO6)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C38H40F6O2/c1-2-3-31(45)29-18-15-26(34(40)37(29)43)24-12-8-22(9-13-24)5-4-21-6-10-23(11-7-21)25-14-16-27(35(41)33(25)39)28-17-19-30(32-20-46-32)38(44)36(28)42/h12,14-19,21-23,31-32,45H,2-11,13,20H2,1H3
• InChIKey: JZADODMWWMQJHF-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol?

The IUPAC name of 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol (CID 88893864) is 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol.

What is the SMILES notation for 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol?

The canonical SMILES for 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol is CCCC(O)c1ccc(C2=CCC(CCC3CCC(c4ccc(-c5ccc(C6CO6)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol?

The InChIKey is JZADODMWWMQJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6O2/c1-2-3-31(45)29-18-15-26(34(40)37(29)43)24-12-8-22(9-13-24)5-4-21-6-10-23(11-7-21)25-14-16-27(35(41)33(25)39)28-17-19-30(32-20-46-32)38(44)36(28)42/h12,14-19,21-23,31-32,45H,2-11,13,20H2,1H3.

What are the key properties of 1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol?

1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol has a molecular weight of 642.72 g/mol, XLogP of 11.03, 10 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-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol is sourced from PubChem (CID 88893864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).