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

C30H15F9O2 — CID 129037360

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene (PubChem CID 129037360) has the molecular formula C30H15F9O2 and a molecular weight of 578.43 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene.

Molecular Properties

• Compound Name: 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
• PubChem CID: 129037360
• Molecular Formula: C30H15F9O2
• Molecular Weight: 578.43 g/mol
• Exact Mass: 578.09
• IUPAC Name: 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
• SMILES: C=CCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C30H15F9O2/c1-2-9-40-19-7-5-16(6-8-19)3-4-17-10-21(31)27(22(32)11-17)18-12-23(33)28(24(34)13-18)30(38,39)41-20-14-25(35)29(37)26(36)15-20/h2,5-8,10-15H,1,9H2
• InChIKey: YRZLCVOSCYATLM-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.43
LogP ≤ 5	8.42
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-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene?

The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene (CID 129037360) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene.

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

The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene is C=CCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

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

The InChIKey is YRZLCVOSCYATLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9O2/c1-2-9-40-19-7-5-16(6-8-19)3-4-17-10-21(31)27(22(32)11-17)18-12-23(33)28(24(34)13-18)30(38,39)41-20-14-25(35)29(37)26(36)15-20/h2,5-8,10-15H,1,9H2.

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene has a molecular weight of 578.43 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 129037360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).