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

C30H30F4O2 — CID 89124883

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

1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol (PubChem CID 89124883) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol
• PubChem CID: 89124883
• Molecular Formula: C30H30F4O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol
• SMILES: CC(O)C1CCC(c2ccc(-c3ccc(CCc4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H30F4O2/c1-17(35)19-8-10-21(11-9-19)24-15-14-23(28(32)29(24)33)20-5-2-18(3-6-20)4-7-22-12-13-25(26-16-36-26)30(34)27(22)31/h2-3,5-6,12-15,17,19,21,26,35H,4,7-11,16H2,1H3
• InChIKey: MWSZNLSABBKRAI-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	7.42
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-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol?

The IUPAC name of 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol (CID 89124883) is 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol.

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

The canonical SMILES for 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol is CC(O)C1CCC(c2ccc(-c3ccc(CCc4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1.

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

The InChIKey is MWSZNLSABBKRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-17(35)19-8-10-21(11-9-19)24-15-14-23(28(32)29(24)33)20-5-2-18(3-6-20)4-7-22-12-13-25(26-16-36-26)30(34)27(22)31/h2-3,5-6,12-15,17,19,21,26,35H,4,7-11,16H2,1H3.

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

1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol has a molecular weight of 498.56 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]ethanol is sourced from PubChem (CID 89124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).