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

C17H10Cl2N2O3 — CID 3756933

IUPAC3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H10Cl2N2O3/c18-9-6-7-11(12(19)8-9)14-13-15(24-20-14)17(23)21(16(13)22)10-4-2-1-3-5-10/h1-8,13,15H
InChIKeyKTKVFMQNMCGTRL-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.29
Rot. Bonds2

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

3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3756933) has the molecular formula C17H10Cl2N2O3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3756933
Molecular FormulaC17H10Cl2N2O3
Molecular Weight361.18 g/mol
Exact Mass360.01
IUPAC Name3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H10Cl2N2O3/c18-9-6-7-11(12(19)8-9)14-13-15(24-20-14)17(23)21(16(13)22)10-4-2-1-3-5-10/h1-8,13,15H
InChIKeyKTKVFMQNMCGTRL-UHFFFAOYSA-N
XLogP3.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.29
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-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3756933) is 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON=C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KTKVFMQNMCGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3/c18-9-6-7-11(12(19)8-9)14-13-15(24-20-14)17(23)21(16(13)22)10-4-2-1-3-5-10/h1-8,13,15H.
What are the key properties of 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 361.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3756933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).