1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol

C29H29F3O3 — CID 88964025

About 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol

1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol (PubChem CID 88964025) has the molecular formula C29H29F3O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol
• PubChem CID: 88964025
• Molecular Formula: C29H29F3O3
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.21
• IUPAC Name: 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol
• SMILES: CC(O)C1CCC(c2ccc(COc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C29H29F3O3/c1-17(33)18-2-4-20(5-3-18)24-12-9-22(28(31)29(24)32)15-34-23-10-6-19(7-11-23)21-8-13-25(26(30)14-21)27-16-35-27/h6-14,17-18,20,27,33H,2-5,15-16H2,1H3
• InChIKey: LCTBRRYBFJECER-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol?

The IUPAC name of 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol (CID 88964025) is 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol.

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

The canonical SMILES for 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol is CC(O)C1CCC(c2ccc(COc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)CC1.

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

The InChIKey is LCTBRRYBFJECER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O3/c1-17(33)18-2-4-20(5-3-18)24-12-9-22(28(31)29(24)32)15-34-23-10-6-19(7-11-23)21-8-13-25(26(30)14-21)27-16-35-27/h6-14,17-18,20,27,33H,2-5,15-16H2,1H3.

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

1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol has a molecular weight of 482.54 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenoxy]methyl]phenyl]cyclohexyl]ethanol is sourced from PubChem (CID 88964025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).