5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione

C19H16N2O3 — CID 976490

IUPAC5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O
InChIInChI=1S/C19H16N2O3/c1-19(2,3)21-17(22)12-9-8-11(10-13(12)18(21)23)16-20-14-6-4-5-7-15(14)24-16/h4-10H,1-3H3
InChIKeyYYZXTTFOCOBOEY-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.89
Rot. Bonds1

About 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione

5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione (PubChem CID 976490) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione
PubChem CID976490
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O
InChIInChI=1S/C19H16N2O3/c1-19(2,3)21-17(22)12-9-8-11(10-13(12)18(21)23)16-20-14-6-4-5-7-15(14)24-16/h4-10H,1-3H3
InChIKeyYYZXTTFOCOBOEY-UHFFFAOYSA-N
XLogP3.89
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butylisoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione (CID 976490) is 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione is CC(C)(C)N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione?
The InChIKey is YYZXTTFOCOBOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-19(2,3)21-17(22)12-9-8-11(10-13(12)18(21)23)16-20-14-6-4-5-7-15(14)24-16/h4-10H,1-3H3.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione?
5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione has a molecular weight of 320.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-tert-butylisoindole-1,3-dione is sourced from PubChem (CID 976490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).