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

C31H17F9O — CID 129036266

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

5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene (PubChem CID 129036266) has the molecular formula C31H17F9O and a molecular weight of 576.46 g/mol. Its IUPAC name is 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
• PubChem CID: 129036266
• Molecular Formula: C31H17F9O
• Molecular Weight: 576.46 g/mol
• Exact Mass: 576.11
• IUPAC Name: 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
• SMILES: C=CCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C31H17F9O/c1-2-3-4-17-5-8-19(9-6-17)20-13-23(32)22(24(33)14-20)10-7-18-11-25(34)29(26(35)12-18)31(39,40)41-21-15-27(36)30(38)28(37)16-21/h2,5-6,8-9,11-16H,1,3-4H2
• InChIKey: ZLJVVBRPHMCGAC-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	8.97
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-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene?

The IUPAC name of 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene (CID 129036266) is 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene.

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

The canonical SMILES for 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene is C=CCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

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

The InChIKey is ZLJVVBRPHMCGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F9O/c1-2-3-4-17-5-8-19(9-6-17)20-13-23(32)22(24(33)14-20)10-7-18-11-25(34)29(26(35)12-18)31(39,40)41-21-15-27(36)30(38)28(37)16-21/h2,5-6,8-9,11-16H,1,3-4H2.

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

5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene has a molecular weight of 576.46 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).