1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid

C21H17N3O6 — CID 22449302

IUPAC1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2ccc3ccc(-n4ccc(C(=O)O)c4)cc3c21
InChIInChI=1S/C21H17N3O6/c1-2-30-17(25)11-24-18-15-9-14(23-8-7-13(10-23)21(28)29)5-3-12(15)4-6-16(18)22-19(26)20(24)27/h3-10H,2,11H2,1H3,(H,22,26)(H,28,29)
InChIKeyZIISMCNWCNRABY-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.89
Rot. Bonds5

About 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid

1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid (PubChem CID 22449302) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid
PubChem CID22449302
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2ccc3ccc(-n4ccc(C(=O)O)c4)cc3c21
InChIInChI=1S/C21H17N3O6/c1-2-30-17(25)11-24-18-15-9-14(23-8-7-13(10-23)21(28)29)5-3-12(15)4-6-16(18)22-19(26)20(24)27/h3-10H,2,11H2,1H3,(H,22,26)(H,28,29)
InChIKeyZIISMCNWCNRABY-UHFFFAOYSA-N
XLogP1.89
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid (CID 22449302) is 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid is CCOC(=O)Cn1c(=O)c(=O)[nH]c2ccc3ccc(-n4ccc(C(=O)O)c4)cc3c21.
What is the InChIKey of 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid?
The InChIKey is ZIISMCNWCNRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-2-30-17(25)11-24-18-15-9-14(23-8-7-13(10-23)21(28)29)5-3-12(15)4-6-16(18)22-19(26)20(24)27/h3-10H,2,11H2,1H3,(H,22,26)(H,28,29).
What are the key properties of 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid?
1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid has a molecular weight of 407.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxy-2-oxoethyl)-2,3-dioxo-4H-benzo[f]quinoxalin-9-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 22449302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).