2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione

C21H12N2O3 — CID 728385

IUPAC2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C21H12N2O3/c24-20-15-8-1-2-9-16(15)21(25)23(20)14-7-5-6-13(12-14)19-22-17-10-3-4-11-18(17)26-19/h1-12H
InChIKeyGEXKEKIFODXLAZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.30
Rot. Bonds2

About 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione

2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 728385) has the molecular formula C21H12N2O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID728385
Molecular FormulaC21H12N2O3
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C21H12N2O3/c24-20-15-8-1-2-9-16(15)21(25)23(20)14-7-5-6-13(12-14)19-22-17-10-3-4-11-18(17)26-19/h1-12H
InChIKeyGEXKEKIFODXLAZ-UHFFFAOYSA-N
XLogP4.30
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.30
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 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione (CID 728385) is 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is GEXKEKIFODXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O3/c24-20-15-8-1-2-9-16(15)21(25)23(20)14-7-5-6-13(12-14)19-22-17-10-3-4-11-18(17)26-19/h1-12H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 340.34 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 728385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).