1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene

C22H23F5O2 — CID 77385910

About 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene

1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 77385910) has the molecular formula C22H23F5O2 and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 77385910
• Molecular Formula: C22H23F5O2
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.16
• IUPAC Name: 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CC=CCCc1ccc(OCCC(F)c2ccc(OCC)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C22H23F5O2/c1-3-5-6-7-14-8-10-18(21(26)19(14)24)29-13-12-16(23)15-9-11-17(28-4-2)22(27)20(15)25/h3,5,8-11,16H,4,6-7,12-13H2,1-2H3
• InChIKey: MQVQMVQDCCYHPH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene (CID 77385910) is 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene is CC=CCCc1ccc(OCCC(F)c2ccc(OCC)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is MQVQMVQDCCYHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O2/c1-3-5-6-7-14-8-10-18(21(26)19(14)24)29-13-12-16(23)15-9-11-17(28-4-2)22(27)20(15)25/h3,5,8-11,16H,4,6-7,12-13H2,1-2H3.

What are the key properties of 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene?

1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 414.41 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 77385910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).