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

C34H18F10O — CID 129036323

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

2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene (PubChem CID 129036323) has the molecular formula C34H18F10O and a molecular weight of 632.50 g/mol. Its IUPAC name is 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene.

Molecular Properties

• Compound Name: 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
• PubChem CID: 129036323
• Molecular Formula: C34H18F10O
• Molecular Weight: 632.50 g/mol
• Exact Mass: 632.12
• IUPAC Name: 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
• SMILES: C/C=C/CCc1ccc(C#Cc2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C34H18F10O/c1-2-3-4-5-19-6-9-22(25(35)12-19)10-7-20-13-26(36)24(27(37)14-20)11-8-21-15-28(38)32(29(39)16-21)34(43,44)45-23-17-30(40)33(42)31(41)18-23/h2-3,6,9,12-18H,4-5H2,1H3/b3-2+
• InChIKey: WMCHTVKKORYGIU-NSCUHMNNSA-N
• XLogP: 9.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	9.24
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-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene?

The IUPAC name of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene (CID 129036323) is 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene.

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

The canonical SMILES for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene is C/C=C/CCc1ccc(C#Cc2cc(F)c(C#Cc3cc(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-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene?

The InChIKey is WMCHTVKKORYGIU-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H18F10O/c1-2-3-4-5-19-6-9-22(25(35)12-19)10-7-20-13-26(36)24(27(37)14-20)11-8-21-15-28(38)32(29(39)16-21)34(43,44)45-23-17-30(40)33(42)31(41)18-23/h2-3,6,9,12-18H,4-5H2,1H3/b3-2+.

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

2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene has a molecular weight of 632.50 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-[2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 129036323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).