2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione

C21H12N2O3 — CID 168517971

IUPAC2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H12N2O3/c24-20-15-8-4-5-9-16(15)21(25)23(20)14-10-11-17-18(12-14)26-19(22-17)13-6-2-1-3-7-13/h1-12H
InChIKeyBRCWVZITBMMKIM-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.30
Rot. Bonds2

About 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione

2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione (PubChem CID 168517971) has the molecular formula C21H12N2O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
PubChem CID168517971
Molecular FormulaC21H12N2O3
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H12N2O3/c24-20-15-8-4-5-9-16(15)21(25)23(20)14-10-11-17-18(12-14)26-19(22-17)13-6-2-1-3-7-13/h1-12H
InChIKeyBRCWVZITBMMKIM-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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Related Compounds

2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
CID 168516646
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663
2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
CID 3644585
2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 10237626
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445
2-(4-fluorophenyl)-6-pyrrol-1-yl-1,3-benzoxazole
CID 91675069
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3681284
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750
10-[4-(6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)phenyl]phenoxazine
CID 118532619

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione (CID 168517971) is 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione?
The InChIKey is BRCWVZITBMMKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O3/c24-20-15-8-4-5-9-16(15)21(25)23(20)14-10-11-17-18(12-14)26-19(22-17)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione?
2-(2-phenyl-1,3-benzoxazol-6-yl)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-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 168517971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).