(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid

C18H15NO4 — CID 92953781

IUPAC(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13H,2H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyZQKLRJAOOUMVSA-CYBMUJFWSA-N
MW309.32 g/mol
LogP3.07
Rot. Bonds4

About (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid

(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid (PubChem CID 92953781) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
PubChem CID92953781
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13H,2H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyZQKLRJAOOUMVSA-CYBMUJFWSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic 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 (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid (CID 92953781) is (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid is CC[C@@H](C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid?
The InChIKey is ZQKLRJAOOUMVSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13H,2H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid?
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 92953781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).