3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid

C19H15BrN2O6 — CID 17297345

IUPAC3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2C1=O
InChIInChI=1S/C19H15BrN2O6/c20-11-1-4-13(5-2-11)28-10-16(23)21-12-3-6-14-15(9-12)19(27)22(18(14)26)8-7-17(24)25/h1-6,9H,7-8,10H2,(H,21,23)(H,24,25)
InChIKeyFXWIAFPFVDIFKB-UHFFFAOYSA-N
MW447.24 g/mol
LogP2.54
Rot. Bonds7

About 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 17297345) has the molecular formula C19H15BrN2O6 and a molecular weight of 447.24 g/mol. Its IUPAC name is 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID17297345
Molecular FormulaC19H15BrN2O6
Molecular Weight447.24 g/mol
Exact Mass446.01
IUPAC Name3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2C1=O
InChIInChI=1S/C19H15BrN2O6/c20-11-1-4-13(5-2-11)28-10-16(23)21-12-3-6-14-15(9-12)19(27)22(18(14)26)8-7-17(24)25/h1-6,9H,7-8,10H2,(H,21,23)(H,24,25)
InChIKeyFXWIAFPFVDIFKB-UHFFFAOYSA-N
XLogP2.54
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic 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

3-[5-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 17360285
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
CID 55378617
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
2-(4-bromophenoxy)-N-(3-bromophenyl)acetamide
CID 2631877
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
N-(3-bromo-4-methylphenyl)-2-(4-bromophenoxy)acetamide
CID 112977351
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1361282
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 30437588
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-phenoxyacetamide
CID 2936153
2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
CID 17172389

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 17297345) is 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2C1=O.
What is the InChIKey of 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is FXWIAFPFVDIFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6/c20-11-1-4-13(5-2-11)28-10-16(23)21-12-3-6-14-15(9-12)19(27)22(18(14)26)8-7-17(24)25/h1-6,9H,7-8,10H2,(H,21,23)(H,24,25).
What are the key properties of 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 447.24 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 17297345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).