2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate

C21H16N2O6 — CID 3530325

IUPAC2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate
SMILESCCC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C21H16N2O6/c1-2-17(24)28-10-9-23-19(25)13-8-7-12(11-15(13)20(23)26)18-22-16-6-4-3-5-14(16)21(27)29-18/h3-8,11H,2,9-10H2,1H3
InChIKeyPUTOVTVODMAULM-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.40
Rot. Bonds5

About 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate

2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate (PubChem CID 3530325) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate
PubChem CID3530325
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate
SMILESCCC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C21H16N2O6/c1-2-17(24)28-10-9-23-19(25)13-8-7-12(11-15(13)20(23)26)18-22-16-6-4-3-5-14(16)21(27)29-18/h3-8,11H,2,9-10H2,1H3
InChIKeyPUTOVTVODMAULM-UHFFFAOYSA-N
XLogP2.40
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate?
The IUPAC name of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate (CID 3530325) is 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate.
What is the SMILES notation for 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate?
The canonical SMILES for 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate is CCC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O.
What is the InChIKey of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate?
The InChIKey is PUTOVTVODMAULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-2-17(24)28-10-9-23-19(25)13-8-7-12(11-15(13)20(23)26)18-22-16-6-4-3-5-14(16)21(27)29-18/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate?
2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate has a molecular weight of 392.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate is sourced from PubChem (CID 3530325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).