2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene

C27H19F5O — CID 139757252

About 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene

2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene (PubChem CID 139757252) has the molecular formula C27H19F5O and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
• PubChem CID: 139757252
• Molecular Formula: C27H19F5O
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.14
• IUPAC Name: 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
• SMILES: CCCc1cc(F)c(C#Cc2ccc(C#Cc3cc(F)c(OCC)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C27H19F5O/c1-3-5-18-13-23(29)21(24(30)14-18)11-8-17-6-9-20(22(28)12-17)10-7-19-15-25(31)27(33-4-2)26(32)16-19/h6,9,12-16H,3-5H2,1-2H3
• InChIKey: JGTPZCHVJYBPMO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?

The IUPAC name of 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene (CID 139757252) is 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene.

What is the SMILES notation for 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?

The canonical SMILES for 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene is CCCc1cc(F)c(C#Cc2ccc(C#Cc3cc(F)c(OCC)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?

The InChIKey is JGTPZCHVJYBPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5O/c1-3-5-18-13-23(29)21(24(30)14-18)11-8-17-6-9-20(22(28)12-17)10-7-19-15-25(31)27(33-4-2)26(32)16-19/h6,9,12-16H,3-5H2,1-2H3.

What are the key properties of 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene?

2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene has a molecular weight of 454.44 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene is sourced from PubChem (CID 139757252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).