3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H16Cl2N2O3 — CID 3827652

IUPAC3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C23H16Cl2N2O3/c24-14-11-12-17(18(25)13-14)20-19-21(30-27(20)16-9-5-2-6-10-16)23(29)26(22(19)28)15-7-3-1-4-8-15/h1-13,19-21H
InChIKeyJSOJSWOILFOYBD-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.04
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3827652) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3827652
Molecular FormulaC23H16Cl2N2O3
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccccc1
InChIInChI=1S/C23H16Cl2N2O3/c24-14-11-12-17(18(25)13-14)20-19-21(30-27(20)16-9-5-2-6-10-16)23(29)26(22(19)28)15-7-3-1-4-8-15/h1-13,19-21H
InChIKeyJSOJSWOILFOYBD-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.04
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)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3827652) is 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JSOJSWOILFOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c24-14-11-12-17(18(25)13-14)20-19-21(30-27(20)16-9-5-2-6-10-16)23(29)26(22(19)28)15-7-3-1-4-8-15/h1-13,19-21H.
What are the key properties of 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 439.30 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3827652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).