2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid

C23H16N2O5 — CID 1316238

IUPAC2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H16N2O5/c26-20(24-19-9-5-4-8-17(19)23(29)30)15-10-11-16-18(12-15)22(28)25(21(16)27)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,29,30)
InChIKeyGQEVVWHZGOCRCN-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.43
Rot. Bonds5

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

2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 1316238) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
PubChem CID1316238
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H16N2O5/c26-20(24-19-9-5-4-8-17(19)23(29)30)15-10-11-16-18(12-15)22(28)25(21(16)27)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,29,30)
InChIKeyGQEVVWHZGOCRCN-UHFFFAOYSA-N
XLogP3.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (CID 1316238) is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is GQEVVWHZGOCRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-20(24-19-9-5-4-8-17(19)23(29)30)15-10-11-16-18(12-15)22(28)25(21(16)27)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,29,30).
What are the key properties of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 400.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1316238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).