(3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H22N2O3 — CID 100877828

About (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100877828) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100877828
• Molecular Formula: C28H22N2O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.16
• IUPAC Name: (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C28H22N2O3/c1-18-14-16-20(17-15-18)29-27(31)24-25(23-13-7-9-19-8-5-6-12-22(19)23)30(33-26(24)28(29)32)21-10-3-2-4-11-21/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1
• InChIKey: CKHWGQAGHQQPTC-JIMJEQGWSA-N
• XLogP: 5.20
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.20
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 (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100877828) is (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1.

What is the InChIKey of (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is CKHWGQAGHQQPTC-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-18-14-16-20(17-15-18)29-27(31)24-25(23-13-7-9-19-8-5-6-12-22(19)23)30(33-26(24)28(29)32)21-10-3-2-4-11-21/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1.

What are the key properties of (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 434.50 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100877828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).