4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene

C28H37F3O3 — CID 143909276

About 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene

4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene (PubChem CID 143909276) has the molecular formula C28H37F3O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene.

Molecular Properties

• Compound Name: 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene
• PubChem CID: 143909276
• Molecular Formula: C28H37F3O3
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27
• IUPAC Name: 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene
• SMILES: C=C.C=C(/C=C(/F)C(=C)OCC1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1)OC
• InChI: InChI=1S/C26H33F3O3.C2H4/c1-16(31-3)14-24(27)17(2)32-15-18-4-6-19(7-5-18)22-12-13-23(26(29)25(22)28)20-8-10-21(30)11-9-20;1-2/h12-14,18-21,30H,1-2,4-11,15H2,3H3;1-2H2/b24-14+
• InChIKey: ZEZZDHUVQJFQRU-SXMBIPSUSA-N
• XLogP: 7.60
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene?

The IUPAC name of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene (CID 143909276) is 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene.

What is the SMILES notation for 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene?

The canonical SMILES for 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene is C=C.C=C(/C=C(/F)C(=C)OCC1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1)OC.

What is the InChIKey of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene?

The InChIKey is ZEZZDHUVQJFQRU-SXMBIPSUSA-N. The full InChI is InChI=1S/C26H33F3O3.C2H4/c1-16(31-3)14-24(27)17(2)32-15-18-4-6-19(7-5-18)22-12-13-23(26(29)25(22)28)20-8-10-21(30)11-9-20;1-2/h12-14,18-21,30H,1-2,4-11,15H2,3H3;1-2H2/b24-14+;.

What are the key properties of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene?

4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene has a molecular weight of 478.60 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene is sourced from PubChem (CID 143909276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).