4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid

C20H14N4O7 — CID 18695439

IUPAC4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c(Oc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C20H14N4O7/c25-17(26)9-24-14-8-16(31-12-3-1-11(2-4-12)20(29)30)15(23-6-5-21-10-23)7-13(14)22-18(27)19(24)28/h1-8,10H,9H2,(H,22,27)(H,25,26)(H,29,30)
InChIKeyZWYIHBOMTKOYKJ-UHFFFAOYSA-N
MW422.35 g/mol
LogP1.45
Rot. Bonds6

About 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid

4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid (PubChem CID 18695439) has the molecular formula C20H14N4O7 and a molecular weight of 422.35 g/mol. Its IUPAC name is 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid
PubChem CID18695439
Molecular FormulaC20H14N4O7
Molecular Weight422.35 g/mol
Exact Mass422.09
IUPAC Name4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c(Oc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C20H14N4O7/c25-17(26)9-24-14-8-16(31-12-3-1-11(2-4-12)20(29)30)15(23-6-5-21-10-23)7-13(14)22-18(27)19(24)28/h1-8,10H,9H2,(H,22,27)(H,25,26)(H,29,30)
InChIKeyZWYIHBOMTKOYKJ-UHFFFAOYSA-N
XLogP1.45
TPSA156.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 18695425
2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
CID 19808443
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
3-ethyl-4-imidazol-1-ylbenzoic acid
CID 84681695
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
CID 22100145
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784386
4-(2-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 104762113
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid?
The IUPAC name of 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid (CID 18695439) is 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c(Oc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid?
The InChIKey is ZWYIHBOMTKOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O7/c25-17(26)9-24-14-8-16(31-12-3-1-11(2-4-12)20(29)30)15(23-6-5-21-10-23)7-13(14)22-18(27)19(24)28/h1-8,10H,9H2,(H,22,27)(H,25,26)(H,29,30).
What are the key properties of 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid?
4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid has a molecular weight of 422.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(carboxymethyl)-7-imidazol-1-yl-2,3-dioxo-1H-quinoxalin-6-yl]oxy]benzoic acid is sourced from PubChem (CID 18695439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).