2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid

C21H14N2O4 — CID 5214128

IUPAC2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O
InChIInChI=1S/C21H14N2O4/c24-19-17-11-6-13(21(26)27)12-18(17)20(25)23(19)16-9-7-15(8-10-16)22-14-4-2-1-3-5-14/h1-12,22H,(H,26,27)
InChIKeyJDMVKIDVDBNUND-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.93
Rot. Bonds4

About 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 5214128) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID5214128
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O
InChIInChI=1S/C21H14N2O4/c24-19-17-11-6-13(21(26)27)12-18(17)20(25)23(19)16-9-7-15(8-10-16)22-14-4-2-1-3-5-14/h1-12,22H,(H,26,27)
InChIKeyJDMVKIDVDBNUND-UHFFFAOYSA-N
XLogP3.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
N-(4-anilinophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46554436
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 5214128) is 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O.
What is the InChIKey of 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is JDMVKIDVDBNUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-19-17-11-6-13(21(26)27)12-18(17)20(25)23(19)16-9-7-15(8-10-16)22-14-4-2-1-3-5-14/h1-12,22H,(H,26,27).
What are the key properties of 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 5214128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).