3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid

C22H14N2O5 — CID 1217275

IUPAC3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1
InChIInChI=1S/C22H14N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h1-12H,(H,23,25)(H,28,29)
InChIKeyVTVIDRCEJYXOGS-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.44
Rot. Bonds4

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

3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 1217275) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid
PubChem CID1217275
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1
InChIInChI=1S/C22H14N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h1-12H,(H,23,25)(H,28,29)
InChIKeyVTVIDRCEJYXOGS-UHFFFAOYSA-N
XLogP3.44
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.44
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-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid (CID 1217275) is 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1.
What is the InChIKey of 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is VTVIDRCEJYXOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h1-12H,(H,23,25)(H,28,29).
What are the key properties of 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid?
3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 386.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxo-2-phenylisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1217275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).