4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol

C28H35F3O2 — CID 143909461

About 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol

4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol (PubChem CID 143909461) has the molecular formula C28H35F3O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol
• PubChem CID: 143909461
• Molecular Formula: C28H35F3O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol
• SMILES: C=C(/C=C(\F)C(=C)OCC)/C=C/C1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1
• InChI: InChI=1S/C28H35F3O2/c1-4-33-19(3)26(29)17-18(2)5-6-20-7-9-21(10-8-20)24-15-16-25(28(31)27(24)30)22-11-13-23(32)14-12-22/h5-6,15-17,20-23,32H,2-4,7-14H2,1H3/b6-5+,26-17+
• InChIKey: NEFGPENTZIQLMO-NBUOHMEYSA-N
• XLogP: 7.77
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol?

The IUPAC name of 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol (CID 143909461) is 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol?

The canonical SMILES for 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol is C=C(/C=C(\F)C(=C)OCC)/C=C/C1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1.

What is the InChIKey of 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol?

The InChIKey is NEFGPENTZIQLMO-NBUOHMEYSA-N. The full InChI is InChI=1S/C28H35F3O2/c1-4-33-19(3)26(29)17-18(2)5-6-20-7-9-21(10-8-20)24-15-16-25(28(31)27(24)30)22-11-13-23(32)14-12-22/h5-6,15-17,20-23,32H,2-4,7-14H2,1H3/b6-5+,26-17+.

What are the key properties of 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol?

4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol has a molecular weight of 460.58 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol is sourced from PubChem (CID 143909461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).