5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione

C36H19F3O8 — CID 102003983

About 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione

5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 102003983) has the molecular formula C36H19F3O8 and a molecular weight of 636.53 g/mol. Its IUPAC name is 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione
• PubChem CID: 102003983
• Molecular Formula: C36H19F3O8
• Molecular Weight: 636.53 g/mol
• Exact Mass: 636.10
• IUPAC Name: 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)c2cc(Oc3ccc(C(c4ccccc4)(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)C(F)(F)F)cc3)ccc21
• InChI: InChI=1S/C36H19F3O8/c37-36(38,39)35(20-4-2-1-3-5-20,21-6-10-23(11-7-21)44-25-14-16-27-29(18-25)33(42)46-31(27)40)22-8-12-24(13-9-22)45-26-15-17-28-30(19-26)34(43)47-32(28)41/h1-19H
• InChIKey: QQFQSVODMIKCQM-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.53
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione (CID 102003983) is 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccc(C(c4ccccc4)(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)C(F)(F)F)cc3)ccc21.

What is the InChIKey of 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione?

The InChIKey is QQFQSVODMIKCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F3O8/c37-36(38,39)35(20-4-2-1-3-5-20,21-6-10-23(11-7-21)44-25-14-16-27-29(18-25)33(42)46-31(27)40)22-8-12-24(13-9-22)45-26-15-17-28-30(19-26)34(43)47-32(28)41/h1-19H.

What are the key properties of 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione?

5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 636.53 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 102003983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).