5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid

C24H16NO8P — CID 91253555

About 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid

5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 91253555) has the molecular formula C24H16NO8P and a molecular weight of 477.37 g/mol. Its IUPAC name is 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 91253555
• Molecular Formula: C24H16NO8P
• Molecular Weight: 477.37 g/mol
• Exact Mass: 477.06
• IUPAC Name: 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)cc(-n2c(O)cc(P3(=O)Oc4ccccc4-c4ccccc43)c2O)c1
• InChI: InChI=1S/C24H16NO8P/c26-21-12-20(22(27)25(21)15-10-13(23(28)29)9-14(11-15)24(30)31)34(32)19-8-4-2-6-17(19)16-5-1-3-7-18(16)33-34/h1-12,26-27H,(H,28,29)(H,30,31)
• InChIKey: NYNXDDWXNYPQDA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 146.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid (CID 91253555) is 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-n2c(O)cc(P3(=O)Oc4ccccc4-c4ccccc43)c2O)c1.

What is the InChIKey of 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is NYNXDDWXNYPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO8P/c26-21-12-20(22(27)25(21)15-10-13(23(28)29)9-14(11-15)24(30)31)34(32)19-8-4-2-6-17(19)16-5-1-3-7-18(16)33-34/h1-12,26-27H,(H,28,29)(H,30,31).

What are the key properties of 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid?

5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 477.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91253555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).