5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C20H16N2O4 — CID 551366

IUPAC5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C20H16N2O4/c23-19-14-8-7-12(18-21-16-5-1-2-6-17(16)26-18)10-15(14)20(24)22(19)11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2
InChIKeyXTQXHACCNCFCDX-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.27
Rot. Bonds3

About 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 551366) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID551366
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C20H16N2O4/c23-19-14-8-7-12(18-21-16-5-1-2-6-17(16)26-18)10-15(14)20(24)22(19)11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2
InChIKeyXTQXHACCNCFCDX-UHFFFAOYSA-N
XLogP3.27
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 551366) is 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1CC1CCCO1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is XTQXHACCNCFCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-19-14-8-7-12(18-21-16-5-1-2-6-17(16)26-18)10-15(14)20(24)22(19)11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 348.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 551366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).