6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

C31H27F3 — CID 162705146

About 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 162705146) has the molecular formula C31H27F3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 162705146
• Molecular Formula: C31H27F3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.21
• IUPAC Name: 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)c(F)c4)cc3)c2F)C1
• InChI: InChI=1S/C31H27F3/c1-3-5-23-14-16-27-26(18-23)20-30(33)28(31(27)34)17-13-22-8-6-21(7-9-22)10-11-24-12-15-25(4-2)29(32)19-24/h6-9,12,15,19-20,23H,3-5,14,16,18H2,1-2H3
• InChIKey: ZGVINVFRCLJFCR-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 162705146) is 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)c(F)c4)cc3)c2F)C1.

What is the InChIKey of 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is ZGVINVFRCLJFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3/c1-3-5-23-14-16-27-26(18-23)20-30(33)28(31(27)34)17-13-22-8-6-21(7-9-22)10-11-24-12-15-25(4-2)29(32)19-24/h6-9,12,15,19-20,23H,3-5,14,16,18H2,1-2H3.

What are the key properties of 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 456.55 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162705146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).