4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid

C24H17ClN2O5 — CID 46867022

IUPAC4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C24H17ClN2O5/c25-16-7-9-18(24(31)32)20(13-16)26-21(28)15-6-8-17-19(12-15)23(30)27(22(17)29)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,26,28)(H,31,32)
InChIKeyNPYAWSXQQNCZOF-UHFFFAOYSA-N
MW448.86 g/mol
LogP4.13
Rot. Bonds6

About 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid

4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 46867022) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID46867022
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C24H17ClN2O5/c25-16-7-9-18(24(31)32)20(13-16)26-21(28)15-6-8-17-19(12-15)23(30)27(22(17)29)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,26,28)(H,31,32)
InChIKeyNPYAWSXQQNCZOF-UHFFFAOYSA-N
XLogP4.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (CID 46867022) is 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is NPYAWSXQQNCZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c25-16-7-9-18(24(31)32)20(13-16)26-21(28)15-6-8-17-19(12-15)23(30)27(22(17)29)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,26,28)(H,31,32).
What are the key properties of 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 448.86 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 46867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).