3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid

C23H16N2O5 — CID 1314335

IUPAC3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H16N2O5/c26-20(24-17-5-3-4-16(12-17)23(29)30)15-10-8-14(9-11-15)13-25-21(27)18-6-1-2-7-19(18)22(25)28/h1-12H,13H2,(H,24,26)(H,29,30)
InChIKeyNDINGFJZOCYOFC-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.43
Rot. Bonds5

About 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid

3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid (PubChem CID 1314335) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid
PubChem CID1314335
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H16N2O5/c26-20(24-17-5-3-4-16(12-17)23(29)30)15-10-8-14(9-11-15)13-25-21(27)18-6-1-2-7-19(18)22(25)28/h1-12H,13H2,(H,24,26)(H,29,30)
InChIKeyNDINGFJZOCYOFC-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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid (CID 1314335) is 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
The InChIKey is NDINGFJZOCYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-20(24-17-5-3-4-16(12-17)23(29)30)15-10-8-14(9-11-15)13-25-21(27)18-6-1-2-7-19(18)22(25)28/h1-12H,13H2,(H,24,26)(H,29,30).
What are the key properties of 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]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 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1314335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).