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

C17H11ClN2O3 — CID 15518963

IUPAC3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3ccc(Cl)cc3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H11ClN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h1-9,13,15H
InChIKeyCHOPPPIPTJINAX-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.63
Rot. Bonds2

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

3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 15518963) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID15518963
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3ccc(Cl)cc3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H11ClN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h1-9,13,15H
InChIKeyCHOPPPIPTJINAX-UHFFFAOYSA-N
XLogP2.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.63
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 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 15518963) is 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON=C(c3ccc(Cl)cc3)C2C(=O)N1c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CHOPPPIPTJINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h1-9,13,15H.
What are the key properties of 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 326.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 15518963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).