4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid

C18H15NO4 — CID 3534703

IUPAC4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid
SMILESO=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C18H15NO4/c20-16(21)10-13(12-6-2-1-3-7-12)11-19-17(22)14-8-4-5-9-15(14)18(19)23/h1-9,13H,10-11H2,(H,20,21)
InChIKeyJDJDBKXNCSZFDY-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.54
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid

4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid (PubChem CID 3534703) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid
PubChem CID3534703
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid
SMILESO=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C18H15NO4/c20-16(21)10-13(12-6-2-1-3-7-12)11-19-17(22)14-8-4-5-9-15(14)18(19)23/h1-9,13H,10-11H2,(H,20,21)
InChIKeyJDJDBKXNCSZFDY-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid (CID 3534703) is 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid is O=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid?
The InChIKey is JDJDBKXNCSZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16(21)10-13(12-6-2-1-3-7-12)11-19-17(22)14-8-4-5-9-15(14)18(19)23/h1-9,13H,10-11H2,(H,20,21).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid?
4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoic acid is sourced from PubChem (CID 3534703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).