5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C31H19F7O — CID 129037388

About 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 129037388) has the molecular formula C31H19F7O and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 129037388
• Molecular Formula: C31H19F7O
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.13
• IUPAC Name: 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• SMILES: C=CCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C31H19F7O/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-22(14-12-21)23-15-25(32)29(26(33)16-23)31(37,38)39-24-17-27(34)30(36)28(35)18-24/h2,5-8,11-18H,1,3-4H2
• InChIKey: TVFNOPFSURYEIK-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 129037388) is 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is C=CCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The InChIKey is TVFNOPFSURYEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F7O/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-22(14-12-21)23-15-25(32)29(26(33)16-23)31(37,38)39-24-17-27(34)30(36)28(35)18-24/h2,5-8,11-18H,1,3-4H2.

What are the key properties of 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 540.48 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).