4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione

C17H19N2O5P — CID 23196311

IUPAC4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione
SMILESCCOP(=O)(Cn1c(=O)c(=O)[nH]c2c3ccccc3ccc21)OCC
InChIInChI=1S/C17H19N2O5P/c1-3-23-25(22,24-4-2)11-19-14-10-9-12-7-5-6-8-13(12)15(14)18-16(20)17(19)21/h5-10H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyJTJMELXEJYRVKG-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.07
Rot. Bonds6

About 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione

4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione (PubChem CID 23196311) has the molecular formula C17H19N2O5P and a molecular weight of 362.32 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione
PubChem CID23196311
Molecular FormulaC17H19N2O5P
Molecular Weight362.32 g/mol
Exact Mass362.10
IUPAC Name4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione
SMILESCCOP(=O)(Cn1c(=O)c(=O)[nH]c2c3ccccc3ccc21)OCC
InChIInChI=1S/C17H19N2O5P/c1-3-23-25(22,24-4-2)11-19-14-10-9-12-7-5-6-8-13(12)15(14)18-16(20)17(19)21/h5-10H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyJTJMELXEJYRVKG-UHFFFAOYSA-N
XLogP3.07
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione 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 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione (CID 23196311) is 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione is CCOP(=O)(Cn1c(=O)c(=O)[nH]c2c3ccccc3ccc21)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione?
The InChIKey is JTJMELXEJYRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O5P/c1-3-23-25(22,24-4-2)11-19-14-10-9-12-7-5-6-8-13(12)15(14)18-16(20)17(19)21/h5-10H,3-4,11H2,1-2H3,(H,18,20).
What are the key properties of 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione?
4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione has a molecular weight of 362.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1H-benzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 23196311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).