4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol

C21H20F4O3 — CID 143875307

About 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol

4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol (PubChem CID 143875307) has the molecular formula C21H20F4O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol.

Molecular Properties

• Compound Name: 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol
• PubChem CID: 143875307
• Molecular Formula: C21H20F4O3
• Molecular Weight: 396.38 g/mol
• Exact Mass: 396.13
• IUPAC Name: 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol
• SMILES: C=C(/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)OCC)COc1ccc(O)c(F)c1F
• InChI: InChI=1S/C21H20F4O3/c1-6-27-15(5)19(23)18(22)14(4)13(3)8-7-12(2)11-28-17-10-9-16(26)20(24)21(17)25/h7-10,26H,2-6,11H2,1H3/b8-7-,19-18-
• InChIKey: QOOJVIDETWZEPC-SPUVOIITSA-N
• XLogP: 5.97
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.38
LogP ≤ 5	5.97
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol?

The IUPAC name of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol (CID 143875307) is 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol.

What is the SMILES notation for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol?

The canonical SMILES for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol is C=C(/C=C/C(=C)C(=C)/C(F)=C(/F)C(=C)OCC)COc1ccc(O)c(F)c1F.

What is the InChIKey of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol?

The InChIKey is QOOJVIDETWZEPC-SPUVOIITSA-N. The full InChI is InChI=1S/C21H20F4O3/c1-6-27-15(5)19(23)18(22)14(4)13(3)8-7-12(2)11-28-17-10-9-16(26)20(24)21(17)25/h7-10,26H,2-6,11H2,1H3/b8-7-,19-18-.

What are the key properties of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol?

4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol has a molecular weight of 396.38 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol is sourced from PubChem (CID 143875307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).