5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione

C32H18O11 — CID 158643367

About 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione

5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione (PubChem CID 158643367) has the molecular formula C32H18O11 and a molecular weight of 578.49 g/mol. Its IUPAC name is 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione
• PubChem CID: 158643367
• Molecular Formula: C32H18O11
• Molecular Weight: 578.49 g/mol
• Exact Mass: 578.08
• IUPAC Name: 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione
• SMILES: O=C(Cc1cc(Oc2ccc(O)c(CC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)ccc1O)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C32H18O11/c33-25-7-3-19(9-17(25)13-27(35)15-1-5-21-23(11-15)31(39)42-29(21)37)41-20-4-8-26(34)18(10-20)14-28(36)16-2-6-22-24(12-16)32(40)43-30(22)38/h1-12,33-34H,13-14H2
• InChIKey: RSVPGHZTWNQGNV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 170.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione (CID 158643367) is 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione is O=C(Cc1cc(Oc2ccc(O)c(CC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)ccc1O)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione?

The InChIKey is RSVPGHZTWNQGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O11/c33-25-7-3-19(9-17(25)13-27(35)15-1-5-21-23(11-15)31(39)42-29(21)37)41-20-4-8-26(34)18(10-20)14-28(36)16-2-6-22-24(12-16)32(40)43-30(22)38/h1-12,33-34H,13-14H2.

What are the key properties of 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione?

5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione has a molecular weight of 578.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 158643367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).