1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene

C24H31F3O2 — CID 143875234

About 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene

1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene (PubChem CID 143875234) has the molecular formula C24H31F3O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

• Compound Name: 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene
• PubChem CID: 143875234
• Molecular Formula: C24H31F3O2
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.23
• IUPAC Name: 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene
• SMILES: C=C(OCC)/C(F)=C\C(=C)C(C)CCC(C)COc1ccc(/C=C/C)c(F)c1F
• InChI: InChI=1S/C24H31F3O2/c1-7-9-20-12-13-22(24(27)23(20)26)29-15-16(3)10-11-17(4)18(5)14-21(25)19(6)28-8-2/h7,9,12-14,16-17H,5-6,8,10-11,15H2,1-4H3/b9-7+,21-14+
• InChIKey: JMGHLXFIVMVCOI-PRTVPTKRSA-N
• XLogP: 7.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
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 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?

The IUPAC name of 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene (CID 143875234) is 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene.

What is the SMILES notation for 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?

The canonical SMILES for 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene is C=C(OCC)/C(F)=C\C(=C)C(C)CCC(C)COc1ccc(/C=C/C)c(F)c1F.

What is the InChIKey of 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?

The InChIKey is JMGHLXFIVMVCOI-PRTVPTKRSA-N. The full InChI is InChI=1S/C24H31F3O2/c1-7-9-20-12-13-22(24(27)23(20)26)29-15-16(3)10-11-17(4)18(5)14-21(25)19(6)28-8-2/h7,9,12-14,16-17H,5-6,8,10-11,15H2,1-4H3/b9-7+,21-14+.

What are the key properties of 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?

1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene has a molecular weight of 408.50 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 143875234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).