2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene

C25H18F6O2 — CID 88518432

About 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene

2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene (PubChem CID 88518432) has the molecular formula C25H18F6O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene.

Molecular Properties

• Compound Name: 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene
• PubChem CID: 88518432
• Molecular Formula: C25H18F6O2
• Molecular Weight: 464.41 g/mol
• Exact Mass: 464.12
• IUPAC Name: 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene
• SMILES: CCOc1c(F)cc(/C(=C\C=C/c2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1F
• InChI: InChI=1S/C25H18F6O2/c1-2-32-24-21(27)14-17(15-22(24)28)19(25(29,30)31)10-6-7-16-11-12-20(26)23(13-16)33-18-8-4-3-5-9-18/h3-15H,2H2,1H3/b7-6-,19-10+
• InChIKey: PHEDUYCREXCFFJ-KPAKVRDSSA-N
• XLogP: 7.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.41
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene?

The IUPAC name of 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene (CID 88518432) is 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene.

What is the SMILES notation for 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene?

The canonical SMILES for 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene is CCOc1c(F)cc(/C(=C\C=C/c2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1F.

What is the InChIKey of 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene?

The InChIKey is PHEDUYCREXCFFJ-KPAKVRDSSA-N. The full InChI is InChI=1S/C25H18F6O2/c1-2-32-24-21(27)14-17(15-22(24)28)19(25(29,30)31)10-6-7-16-11-12-20(26)23(13-16)33-18-8-4-3-5-9-18/h3-15H,2H2,1H3/b7-6-,19-10+.

What are the key properties of 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene?

2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene has a molecular weight of 464.41 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-1,3-difluoro-5-[(2E,4Z)-1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 88518432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).