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

C27H24Cl2N2O3 — CID 5138870

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

3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5138870) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 5138870
• Molecular Formula: C27H24Cl2N2O3
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.12
• IUPAC Name: 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CC(C)(C)c1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1
• InChI: InChI=1S/C27H24Cl2N2O3/c1-27(2,3)17-11-9-16(10-12-17)23-22-24(34-31(23)18-7-5-4-6-8-18)26(33)30(25(22)32)19-13-14-20(28)21(29)15-19/h4-15,22-24H,1-3H3
• InChIKey: KSVSTAIYMSQLPT-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5138870) is 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(C)(C)c1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is KSVSTAIYMSQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/c1-27(2,3)17-11-9-16(10-12-17)23-22-24(34-31(23)18-7-5-4-6-8-18)26(33)30(25(22)32)19-13-14-20(28)21(29)15-19/h4-15,22-24H,1-3H3.

What are the key properties of 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 495.41 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5138870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).