4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate

C23H14O10P2 — CID 21015423

About 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate

4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate (PubChem CID 21015423) has the molecular formula C23H14O10P2 and a molecular weight of 512.30 g/mol. Its IUPAC name is 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate
• PubChem CID: 21015423
• Molecular Formula: C23H14O10P2
• Molecular Weight: 512.30 g/mol
• Exact Mass: 512.01
• IUPAC Name: 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate
• SMILES: Cc1cccc2c1OP(OC(=O)c1ccc(C(=O)OP3OC(=O)c4ccccc4O3)cc1)OC2=O
• InChI: InChI=1S/C23H14O10P2/c1-13-5-4-7-17-19(13)29-35(33-23(17)27)31-21(25)15-11-9-14(10-12-15)20(24)30-34-28-18-8-3-2-6-16(18)22(26)32-34/h2-12H,1H3
• InChIKey: SKWZQHBTZQHTKK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.30
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate (CID 21015423) is 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate is Cc1cccc2c1OP(OC(=O)c1ccc(C(=O)OP3OC(=O)c4ccccc4O3)cc1)OC2=O.

What is the InChIKey of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?

The InChIKey is SKWZQHBTZQHTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O10P2/c1-13-5-4-7-17-19(13)29-35(33-23(17)27)31-21(25)15-11-9-14(10-12-15)20(24)30-34-28-18-8-3-2-6-16(18)22(26)32-34/h2-12H,1H3.

What are the key properties of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate?

4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 512.30 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 21015423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).