2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene

C26H18F6O — CID 123963694

About 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene

2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene (PubChem CID 123963694) has the molecular formula C26H18F6O and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

• Compound Name: 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene
• PubChem CID: 123963694
• Molecular Formula: C26H18F6O
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.13
• IUPAC Name: 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene
• SMILES: CCCc1ccc(-c2ccc(C#Cc3cc(F)c(OC=CC(F)F)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C26H18F6O/c1-2-3-16-5-9-20(22(28)12-16)19-8-7-18(21(27)15-19)6-4-17-13-23(29)26(24(30)14-17)33-11-10-25(31)32/h5,7-15,25H,2-3H2,1H3
• InChIKey: GFZKTHWPMSOLKB-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene?

The IUPAC name of 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene (CID 123963694) is 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene.

What is the SMILES notation for 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene?

The canonical SMILES for 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene is CCCc1ccc(-c2ccc(C#Cc3cc(F)c(OC=CC(F)F)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene?

The InChIKey is GFZKTHWPMSOLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O/c1-2-3-16-5-9-20(22(28)12-16)19-8-7-18(21(27)15-19)6-4-17-13-23(29)26(24(30)14-17)33-11-10-25(31)32/h5,7-15,25H,2-3H2,1H3.

What are the key properties of 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene?

2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene has a molecular weight of 460.42 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 123963694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).