4-(1,3-dioxoisoindol-2-yl)butyl benzoate

C19H17NO4 — CID 5072573

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl benzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H17NO4/c21-17-15-10-4-5-11-16(15)18(22)20(17)12-6-7-13-24-19(23)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyCZWWYFLWKMDSIX-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.92
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl benzoate

4-(1,3-dioxoisoindol-2-yl)butyl benzoate (PubChem CID 5072573) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl benzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl benzoate
PubChem CID5072573
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl benzoate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C19H17NO4/c21-17-15-10-4-5-11-16(15)18(22)20(17)12-6-7-13-24-19(23)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyCZWWYFLWKMDSIX-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)butyl benzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl benzoate (CID 5072573) is 4-(1,3-dioxoisoindol-2-yl)butyl benzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl benzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl benzoate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl benzoate?
The InChIKey is CZWWYFLWKMDSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-17-15-10-4-5-11-16(15)18(22)20(17)12-6-7-13-24-19(23)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl benzoate?
4-(1,3-dioxoisoindol-2-yl)butyl benzoate has a molecular weight of 323.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl benzoate is sourced from PubChem (CID 5072573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).