[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate

C36H34F6O4 — CID 88893788

About [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate (PubChem CID 88893788) has the molecular formula C36H34F6O4 and a molecular weight of 644.65 g/mol. Its IUPAC name is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate.

Molecular Properties

• Compound Name: [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate
• PubChem CID: 88893788
• Molecular Formula: C36H34F6O4
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.24
• IUPAC Name: [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate
• SMILES: CCC(O)c1ccc(-c2ccc(C(=O)OC3CCC(C4CC=C(c5ccc(C6CO6)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C36H34F6O4/c1-2-28(43)25-14-12-23(31(38)33(25)40)24-13-16-27(35(42)32(24)39)36(44)46-21-9-7-19(8-10-21)18-3-5-20(6-4-18)22-11-15-26(29-17-45-29)34(41)30(22)37/h5,11-16,18-19,21,28-29,43H,2-4,6-10,17H2,1H3
• InChIKey: QLTZCUZMJBIJSY-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate?

The IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate (CID 88893788) is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate.

What is the SMILES notation for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate?

The canonical SMILES for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate is CCC(O)c1ccc(-c2ccc(C(=O)OC3CCC(C4CC=C(c5ccc(C6CO6)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate?

The InChIKey is QLTZCUZMJBIJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6O4/c1-2-28(43)25-14-12-23(31(38)33(25)40)24-13-16-27(35(42)32(24)39)36(44)46-21-9-7-19(8-10-21)18-3-5-20(6-4-18)22-11-15-26(29-17-45-29)34(41)30(22)37/h5,11-16,18-19,21,28-29,43H,2-4,6-10,17H2,1H3.

What are the key properties of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate?

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate has a molecular weight of 644.65 g/mol, XLogP of 9.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorobenzoate is sourced from PubChem (CID 88893788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).