2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate

C₂₆H₂₂O₁₁ — CID 152987578

About 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate

2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate (PubChem CID 152987578) has the molecular formula C₂₆H₂₂O₁₁ and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
• PubChem CID: 152987578
• Molecular Formula: C₂₆H₂₂O₁₁
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.12
• IUPAC Name: 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCC(C)OC(=O)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C26H22O11/c1-14(2)21(27)33-10-11-34-23(29)17-6-4-5-7-18(17)24(30)35-13-15(3)36-22(28)16-8-9-19-20(12-16)26(32)37-25(19)31/h4-9,12,15H,1,10-11,13H2,2-3H3
• InChIKey: UVPRRARONDWDPQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate (CID 152987578) is 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate is C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCC(C)OC(=O)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?

The InChIKey is UVPRRARONDWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O11/c1-14(2)21(27)33-10-11-34-23(29)17-6-4-5-7-18(17)24(30)35-13-15(3)36-22(28)16-8-9-19-20(12-16)26(32)37-25(19)31/h4-9,12,15H,1,10-11,13H2,2-3H3.

What are the key properties of 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?

2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 510.45 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 152987578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152987578 — identifiers, structure, computed properties (public domain)

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