1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid

C21H13NO4 — CID 897001

IUPAC1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIInChI=1S/C21H13NO4/c23-19-16-11-10-14(21(25)26)12-17(16)20(24)22(19)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H,(H,25,26)
InChIKeyDZDKMAYGXIAYMZ-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.85
Rot. Bonds3

About 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid

1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid (PubChem CID 897001) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid
PubChem CID897001
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O
InChIInChI=1S/C21H13NO4/c23-19-16-11-10-14(21(25)26)12-17(16)20(24)22(19)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H,(H,25,26)
InChIKeyDZDKMAYGXIAYMZ-UHFFFAOYSA-N
XLogP3.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid (CID 897001) is 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid?
The InChIKey is DZDKMAYGXIAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-19-16-11-10-14(21(25)26)12-17(16)20(24)22(19)18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H,(H,25,26).
What are the key properties of 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 897001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).