1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene

C32H28F6O2 — CID 102017762

About 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene

1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene (PubChem CID 102017762) has the molecular formula C32H28F6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene.

Molecular Properties

• Compound Name: 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
• PubChem CID: 102017762
• Molecular Formula: C32H28F6O2
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
• SMILES: CCCCCOc1ccc(C#Cc2cc(F)c(C#Cc3c(F)c(F)c(OCCCCC)c(F)c3F)c(F)c2)cc1
• InChI: InChI=1S/C32H28F6O2/c1-3-5-7-17-39-23-13-11-21(12-14-23)9-10-22-19-26(33)24(27(34)20-22)15-16-25-28(35)30(37)32(31(38)29(25)36)40-18-8-6-4-2/h11-14,19-20H,3-8,17-18H2,1-2H3
• InChIKey: MJIHGRRJRWOOQU-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene?

The IUPAC name of 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene (CID 102017762) is 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene.

What is the SMILES notation for 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene?

The canonical SMILES for 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene is CCCCCOc1ccc(C#Cc2cc(F)c(C#Cc3c(F)c(F)c(OCCCCC)c(F)c3F)c(F)c2)cc1.

What is the InChIKey of 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene?

The InChIKey is MJIHGRRJRWOOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6O2/c1-3-5-7-17-39-23-13-11-21(12-14-23)9-10-22-19-26(33)24(27(34)20-22)15-16-25-28(35)30(37)32(31(38)29(25)36)40-18-8-6-4-2/h11-14,19-20H,3-8,17-18H2,1-2H3.

What are the key properties of 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene?

1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene has a molecular weight of 558.56 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene is sourced from PubChem (CID 102017762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).