2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene

C30H17F7O2 — CID 129037412

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene (PubChem CID 129037412) has the molecular formula C30H17F7O2 and a molecular weight of 542.45 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
• PubChem CID: 129037412
• Molecular Formula: C30H17F7O2
• Molecular Weight: 542.45 g/mol
• Exact Mass: 542.11
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
• SMILES: C=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C30H17F7O2/c1-2-13-38-22-11-9-21(10-12-22)20-7-5-18(6-8-20)3-4-19-14-24(31)28(25(32)15-19)30(36,37)39-23-16-26(33)29(35)27(34)17-23/h2,5-12,14-17H,1,13H2
• InChIKey: YEZYZOZGCUHLPU-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene (CID 129037412) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene.

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

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene is C=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene?

The InChIKey is YEZYZOZGCUHLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F7O2/c1-2-13-38-22-11-9-21(10-12-22)20-7-5-18(6-8-20)3-4-19-14-24(31)28(25(32)15-19)30(36,37)39-23-16-26(33)29(35)27(34)17-23/h2,5-12,14-17H,1,13H2.

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene has a molecular weight of 542.45 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 129037412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).