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

C29H14O9 — CID 10874832

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

5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 10874832) has the molecular formula C29H14O9 and a molecular weight of 506.42 g/mol. Its IUPAC name is 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
• PubChem CID: 10874832
• Molecular Formula: C29H14O9
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.06
• IUPAC Name: 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
• SMILES: O=C(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1
• InChI: InChI=1S/C29H14O9/c30-25(15-1-5-17(6-2-15)35-19-9-11-21-23(13-19)28(33)37-26(21)31)16-3-7-18(8-4-16)36-20-10-12-22-24(14-20)29(34)38-27(22)32/h1-14H
• InChIKey: GPQFGHUXHBNLND-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione (CID 10874832) is 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione.

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

The canonical SMILES for 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione is O=C(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.

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

The InChIKey is GPQFGHUXHBNLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14O9/c30-25(15-1-5-17(6-2-15)35-19-9-11-21-23(13-19)28(33)37-26(21)31)16-3-7-18(8-4-16)36-20-10-12-22-24(14-20)29(34)38-27(22)32/h1-14H.

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

5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 506.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 10874832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).