3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid

C19H15BrN2O6 — CID 108730221

IUPAC3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C19H15BrN2O6/c20-11-4-5-12-13(9-11)18(26)22(17(12)25)7-1-2-16(24)21-14-8-10(19(27)28)3-6-15(14)23/h3-6,8-9,23H,1-2,7H2,(H,21,24)(H,27,28)
InChIKeyGJQVKLIJNPUTEG-UHFFFAOYSA-N
MW447.24 g/mol
LogP2.87
Rot. Bonds6

About 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid

3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid (PubChem CID 108730221) has the molecular formula C19H15BrN2O6 and a molecular weight of 447.24 g/mol. Its IUPAC name is 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
PubChem CID108730221
Molecular FormulaC19H15BrN2O6
Molecular Weight447.24 g/mol
Exact Mass446.01
IUPAC Name3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C19H15BrN2O6/c20-11-4-5-12-13(9-11)18(26)22(17(12)25)7-1-2-16(24)21-14-8-10(19(27)28)3-6-15(14)23/h3-6,8-9,23H,1-2,7H2,(H,21,24)(H,27,28)
InChIKeyGJQVKLIJNPUTEG-UHFFFAOYSA-N
XLogP2.87
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic 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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
CID 30430903
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-chloro-2-methylphenyl)butanamide
CID 30427994
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55677050
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide
CID 55786390
4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730226

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid (CID 108730221) is 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid?
The InChIKey is GJQVKLIJNPUTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6/c20-11-4-5-12-13(9-11)18(26)22(17(12)25)7-1-2-16(24)21-14-8-10(19(27)28)3-6-15(14)23/h3-6,8-9,23H,1-2,7H2,(H,21,24)(H,27,28).
What are the key properties of 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid?
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid has a molecular weight of 447.24 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108730221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).