5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H15FN2O3 — CID 4045583

IUPAC5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(C)c1N1C(=O)C2ON=C(c3ccc(F)cc3)C2C1=O
InChIInChI=1S/C19H15FN2O3/c1-10-4-3-5-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-6-8-13(20)9-7-12/h3-9,14,17H,1-2H3
InChIKeyJFLNOABZUVHYEX-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.74
Rot. Bonds2

About 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4045583) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4045583
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1cccc(C)c1N1C(=O)C2ON=C(c3ccc(F)cc3)C2C1=O
InChIInChI=1S/C19H15FN2O3/c1-10-4-3-5-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-6-8-13(20)9-7-12/h3-9,14,17H,1-2H3
InChIKeyJFLNOABZUVHYEX-UHFFFAOYSA-N
XLogP2.74
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4045583) is 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(C)c1N1C(=O)C2ON=C(c3ccc(F)cc3)C2C1=O.
What is the InChIKey of 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JFLNOABZUVHYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-10-4-3-5-11(2)16(10)22-18(23)14-15(21-25-17(14)19(22)24)12-6-8-13(20)9-7-12/h3-9,14,17H,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 338.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4045583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).