4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid

C30H19F3O7 — CID 90141113

About 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid

4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid (PubChem CID 90141113) has the molecular formula C30H19F3O7 and a molecular weight of 548.47 g/mol. Its IUPAC name is 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
• PubChem CID: 90141113
• Molecular Formula: C30H19F3O7
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.11
• IUPAC Name: 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
• SMILES: CC(c1ccc(Oc2ccc(C(=O)O)cc2)cc1)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)C(F)(F)F
• InChI: InChI=1S/C30H19F3O7/c1-29(30(31,32)33,18-4-10-21(11-5-18)38-20-8-2-17(3-9-20)26(34)35)19-6-12-22(13-7-19)39-23-14-15-24-25(16-23)28(37)40-27(24)36/h2-16H,1H3,(H,34,35)
• InChIKey: YAXDXAZSEQMERZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid (CID 90141113) is 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid.

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

The canonical SMILES for 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid is CC(c1ccc(Oc2ccc(C(=O)O)cc2)cc1)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)C(F)(F)F.

What is the InChIKey of 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid?

The InChIKey is YAXDXAZSEQMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3O7/c1-29(30(31,32)33,18-4-10-21(11-5-18)38-20-8-2-17(3-9-20)26(34)35)19-6-12-22(13-7-19)39-23-14-15-24-25(16-23)28(37)40-27(24)36/h2-16H,1H3,(H,34,35).

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

4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid has a molecular weight of 548.47 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 90141113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).