5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene

C33H19F7O — CID 129036359

About 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene

5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene (PubChem CID 129036359) has the molecular formula C33H19F7O and a molecular weight of 564.50 g/mol. Its IUPAC name is 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene.

Molecular Properties

• Compound Name: 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
• PubChem CID: 129036359
• Molecular Formula: C33H19F7O
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.13
• IUPAC Name: 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
• SMILES: C=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C33H19F7O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-14-25(15-12-23)33(39,40)41-26-19-28(34)27(29(35)20-26)16-13-24-17-30(36)32(38)31(37)18-24/h2,5-8,11-12,14-15,17-20H,1,3-4H2
• InChIKey: IGKDMYRDERRCHN-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	8.43
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]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?

The IUPAC name of 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene (CID 129036359) is 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene.

What is the SMILES notation for 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?

The canonical SMILES for 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene is C=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(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]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?

The InChIKey is IGKDMYRDERRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F7O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-14-25(15-12-23)33(39,40)41-26-19-28(34)27(29(35)20-26)16-13-24-17-30(36)32(38)31(37)18-24/h2,5-8,11-12,14-15,17-20H,1,3-4H2.

What are the key properties of 5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene?

5-[[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene has a molecular weight of 564.50 g/mol, XLogP of 8.43, 6 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]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene is sourced from PubChem (CID 129036359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).