6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene

C22H17F5O — CID 58840082

About 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene

6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 58840082) has the molecular formula C22H17F5O and a molecular weight of 392.37 g/mol. Its IUPAC name is 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 58840082
• Molecular Formula: C22H17F5O
• Molecular Weight: 392.37 g/mol
• Exact Mass: 392.12
• IUPAC Name: 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/C1CCc2c(ccc(C#Cc3cc(F)c(OC(F)F)c(F)c3)c2F)C1
• InChI: InChI=1S/C22H17F5O/c1-2-3-13-5-9-17-16(10-13)8-7-15(20(17)25)6-4-14-11-18(23)21(19(24)12-14)28-22(26)27/h2-3,7-8,11-13,22H,5,9-10H2,1H3/b3-2+
• InChIKey: FXZOQELJGXZKSC-NSCUHMNNSA-N
• XLogP: 5.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.37
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene (CID 58840082) is 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/C1CCc2c(ccc(C#Cc3cc(F)c(OC(F)F)c(F)c3)c2F)C1.

What is the InChIKey of 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is FXZOQELJGXZKSC-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H17F5O/c1-2-3-13-5-9-17-16(10-13)8-7-15(20(17)25)6-4-14-11-18(23)21(19(24)12-14)28-22(26)27/h2-3,7-8,11-13,22H,5,9-10H2,1H3/b3-2+.

What are the key properties of 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?

6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 392.37 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58840082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).