3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid

C26H14N2O9 — CID 161125101

IUPAC3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid
SMILESC=C1OC(=O)c2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)C(=O)OC5=O)cc(C(=O)O)c3)ccc21
InChIInChI=1S/C26H14N2O9/c1-11-17-4-2-12(8-19(17)25(34)36-11)21(29)27-15-6-14(23(31)32)7-16(10-15)28-22(30)13-3-5-18-20(9-13)26(35)37-24(18)33/h2-10H,1H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyULLOKROLXVINPM-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.34
Rot. Bonds5

About 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid

3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid (PubChem CID 161125101) has the molecular formula C26H14N2O9 and a molecular weight of 498.40 g/mol. Its IUPAC name is 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid
PubChem CID161125101
Molecular FormulaC26H14N2O9
Molecular Weight498.40 g/mol
Exact Mass498.07
IUPAC Name3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid
SMILESC=C1OC(=O)c2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)C(=O)OC5=O)cc(C(=O)O)c3)ccc21
InChIInChI=1S/C26H14N2O9/c1-11-17-4-2-12(8-19(17)25(34)36-11)21(29)27-15-6-14(23(31)32)7-16(10-15)28-22(30)13-3-5-18-20(9-13)26(35)37-24(18)33/h2-10H,1H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyULLOKROLXVINPM-UHFFFAOYSA-N
XLogP3.34
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
potassium 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 142056050
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 166171291
5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 3945332
1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 22001655
4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3681943

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid (CID 161125101) is 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid is C=C1OC(=O)c2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)C(=O)OC5=O)cc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
The InChIKey is ULLOKROLXVINPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O9/c1-11-17-4-2-12(8-19(17)25(34)36-11)21(29)27-15-6-14(23(31)32)7-16(10-15)28-22(30)13-3-5-18-20(9-13)26(35)37-24(18)33/h2-10H,1H2,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid?
3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid has a molecular weight of 498.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 161125101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).