[4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate

C36H36F6O4 — CID 88893882

About [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate

[4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate (PubChem CID 88893882) has the molecular formula C36H36F6O4 and a molecular weight of 646.67 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 88893882
• Molecular Formula: C36H36F6O4
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.25
• IUPAC Name: [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate
• SMILES: CCOc1ccc(C2=CCC(C3CCC(C(=O)Oc4ccc(-c5ccc(C(O)CC)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C36H36F6O4/c1-3-27(43)26-14-13-24(31(38)33(26)40)25-16-18-29(35(42)32(25)39)46-36(44)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-15-17-28(45-4-2)34(41)30(23)37/h9,13-20,22,27,43H,3-8,10-12H2,1-2H3
• InChIKey: NGGAKJQBXMWQRI-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate (CID 88893882) is [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate is CCOc1ccc(C2=CCC(C3CCC(C(=O)Oc4ccc(-c5ccc(C(O)CC)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F.

What is the InChIKey of [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate?

The InChIKey is NGGAKJQBXMWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6O4/c1-3-27(43)26-14-13-24(31(38)33(26)40)25-16-18-29(35(42)32(25)39)46-36(44)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-15-17-28(45-4-2)34(41)30(23)37/h9,13-20,22,27,43H,3-8,10-12H2,1-2H3.

What are the key properties of [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate?

[4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate has a molecular weight of 646.67 g/mol, XLogP of 9.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-difluoro-4-(1-hydroxypropyl)phenyl]-2,3-difluorophenyl] 4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88893882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).