2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene

C32H19F9O — CID 129036819

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene (PubChem CID 129036819) has the molecular formula C32H19F9O and a molecular weight of 590.49 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
• PubChem CID: 129036819
• Molecular Formula: C32H19F9O
• Molecular Weight: 590.49 g/mol
• Exact Mass: 590.13
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C32H19F9O/c1-2-3-4-5-18-6-9-20(24(33)12-18)10-7-19-8-11-23(25(34)13-19)21-14-26(35)30(27(36)15-21)32(40,41)42-22-16-28(37)31(39)29(38)17-22/h2-3,6,8-9,11-17H,4-5H2,1H3/b3-2+
• InChIKey: VQSSFCAMDGRTLS-NSCUHMNNSA-N
• XLogP: 9.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	9.36
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 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene (CID 129036819) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene is C/C=C/CCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?

The InChIKey is VQSSFCAMDGRTLS-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H19F9O/c1-2-3-4-5-18-6-9-20(24(33)12-18)10-7-19-8-11-23(25(34)13-19)21-14-26(35)30(27(36)15-21)32(40,41)42-22-16-28(37)31(39)29(38)17-22/h2-3,6,8-9,11-17H,4-5H2,1H3/b3-2+.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene has a molecular weight of 590.49 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 129036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).