3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid

C15H13O4P — CID 20662895

IUPAC3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid
SMILESO=C(O)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C15H13O4P/c16-15(17)9-10-20(18)14-8-4-2-6-12(14)11-5-1-3-7-13(11)19-20/h1-8H,9-10H2,(H,16,17)
InChIKeyREJACAUBCXLOBS-UHFFFAOYSA-N
MW288.24 g/mol
LogP3.12
Rot. Bonds3

About 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid

3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid (PubChem CID 20662895) has the molecular formula C15H13O4P and a molecular weight of 288.24 g/mol. Its IUPAC name is 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid
PubChem CID20662895
Molecular FormulaC15H13O4P
Molecular Weight288.24 g/mol
Exact Mass288.06
IUPAC Name3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid
SMILESO=C(O)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C15H13O4P/c16-15(17)9-10-20(18)14-8-4-2-6-12(14)11-5-1-3-7-13(11)19-20/h1-8H,9-10H2,(H,16,17)
InChIKeyREJACAUBCXLOBS-UHFFFAOYSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid?
The IUPAC name of 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid (CID 20662895) is 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid?
The canonical SMILES for 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid is O=C(O)CCP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid?
The InChIKey is REJACAUBCXLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13O4P/c16-15(17)9-10-20(18)14-8-4-2-6-12(14)11-5-1-3-7-13(11)19-20/h1-8H,9-10H2,(H,16,17).
What are the key properties of 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid?
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid has a molecular weight of 288.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoic acid is sourced from PubChem (CID 20662895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).