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

C23H16N2O5 — CID 1255870

IUPAC3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)c1
InChIInChI=1S/C23H16N2O5/c1-13-4-2-7-17(10-13)25-21(27)18-9-8-14(12-19(18)22(25)28)20(26)24-16-6-3-5-15(11-16)23(29)30/h2-12H,1H3,(H,24,26)(H,29,30)
InChIKeyDDNZQPFRIHIQTP-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.75
Rot. Bonds4

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

3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1255870) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1255870
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)c1
InChIInChI=1S/C23H16N2O5/c1-13-4-2-7-17(10-13)25-21(27)18-9-8-14(12-19(18)22(25)28)20(26)24-16-6-3-5-15(11-16)23(29)30/h2-12H,1H3,(H,24,26)(H,29,30)
InChIKeyDDNZQPFRIHIQTP-UHFFFAOYSA-N
XLogP3.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.75
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-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1255870) is 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)c1.
What is the InChIKey of 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is DDNZQPFRIHIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-13-4-2-7-17(10-13)25-21(27)18-9-8-14(12-19(18)22(25)28)20(26)24-16-6-3-5-15(11-16)23(29)30/h2-12H,1H3,(H,24,26)(H,29,30).
What are the key properties of 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 400.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1255870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).