2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione

C22H14N2O3 — CID 168516646

IUPAC2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
SMILESCc1ccccc1-c1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2o1
InChIInChI=1S/C22H14N2O3/c1-13-6-2-3-7-15(13)20-23-18-11-10-14(12-19(18)27-20)24-21(25)16-8-4-5-9-17(16)22(24)26/h2-12H,1H3
InChIKeyMERPVBJCHOLKNZ-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.60
Rot. Bonds2

About 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione

2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione (PubChem CID 168516646) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
PubChem CID168516646
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
SMILESCc1ccccc1-c1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2o1
InChIInChI=1S/C22H14N2O3/c1-13-6-2-3-7-15(13)20-23-18-11-10-14(12-19(18)27-20)24-21(25)16-8-4-5-9-17(16)22(24)26/h2-12H,1H3
InChIKeyMERPVBJCHOLKNZ-UHFFFAOYSA-N
XLogP4.60
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.60
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-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
CID 168517971
2-(2-methylphenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 50966942
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(2-methylphenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358041
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
6-(2-methylphenyl)-1H-imidazo[4,5-b][1,4]benzoxazin-2-one
CID 175581377
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
CID 3644585
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-2-phenylacetamide
CID 9322566

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione (CID 168516646) is 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione is Cc1ccccc1-c1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2o1.
What is the InChIKey of 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione?
The InChIKey is MERPVBJCHOLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3/c1-13-6-2-3-7-15(13)20-23-18-11-10-14(12-19(18)27-20)24-21(25)16-8-4-5-9-17(16)22(24)26/h2-12H,1H3.
What are the key properties of 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione?
2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione has a molecular weight of 354.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 168516646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).