4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C24H13N3O7 — CID 3681943

IUPAC4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1
InChIInChI=1S/C24H13N3O7/c28-19(25-14-8-5-12(6-9-14)24(33)34)13-7-10-17-18(11-13)23(32)27(22(17)31)26-20(29)15-3-1-2-4-16(15)21(26)30/h1-11H,(H,25,28)(H,33,34)
InChIKeyZMLQKZIYOUSRLJ-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.44
Rot. Bonds4

About 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 3681943) has the molecular formula C24H13N3O7 and a molecular weight of 455.38 g/mol. Its IUPAC name is 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID3681943
Molecular FormulaC24H13N3O7
Molecular Weight455.38 g/mol
Exact Mass455.08
IUPAC Name4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1
InChIInChI=1S/C24H13N3O7/c28-19(25-14-8-5-12(6-9-14)24(33)34)13-7-10-17-18(11-13)23(32)27(22(17)31)26-20(29)15-3-1-2-4-16(15)21(26)30/h1-11H,(H,25,28)(H,33,34)
InChIKeyZMLQKZIYOUSRLJ-UHFFFAOYSA-N
XLogP2.44
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 3681943) is 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1.
What is the InChIKey of 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is ZMLQKZIYOUSRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O7/c28-19(25-14-8-5-12(6-9-14)24(33)34)13-7-10-17-18(11-13)23(32)27(22(17)31)26-20(29)15-3-1-2-4-16(15)21(26)30/h1-11H,(H,25,28)(H,33,34).
What are the key properties of 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 455.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3681943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).