2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid

C16H13O6P — CID 21315957

IUPAC2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H13O6P/c17-15(18)9-14(16(19)20)23(21)13-8-4-2-6-11(13)10-5-1-3-7-12(10)22-23/h1-8,14H,9H2,(H,17,18)(H,19,20)
InChIKeyXUKQTRYCLLDCIG-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.58
Rot. Bonds4

About 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid

2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid (PubChem CID 21315957) has the molecular formula C16H13O6P and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid.

Molecular Properties

Compound Name2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid
PubChem CID21315957
Molecular FormulaC16H13O6P
Molecular Weight332.25 g/mol
Exact Mass332.04
IUPAC Name2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H13O6P/c17-15(18)9-14(16(19)20)23(21)13-8-4-2-6-11(13)10-5-1-3-7-12(10)22-23/h1-8,14H,9H2,(H,17,18)(H,19,20)
InChIKeyXUKQTRYCLLDCIG-UHFFFAOYSA-N
XLogP2.58
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid?
The IUPAC name of 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid (CID 21315957) is 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid.
What is the SMILES notation for 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid?
The canonical SMILES for 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid is O=C(O)CC(C(=O)O)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid?
The InChIKey is XUKQTRYCLLDCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13O6P/c17-15(18)9-14(16(19)20)23(21)13-8-4-2-6-11(13)10-5-1-3-7-12(10)22-23/h1-8,14H,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid?
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid has a molecular weight of 332.25 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butanedioic acid is sourced from PubChem (CID 21315957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).