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

C30H24N2O3 — CID 98185069

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

(3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98185069) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98185069
• Molecular Formula: C30H24N2O3
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.18
• IUPAC Name: (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C30H24N2O3/c1-20-11-8-9-18-25(20)27-26-28(35-32(27)23-15-6-3-7-16-23)30(34)31(29(26)33)24-17-10-14-22(19-24)21-12-4-2-5-13-21/h2-19,26-28H,1H3/t26-,27+,28-/m0/s1
• InChIKey: XTKLUZXLKMVELW-IARZGTGTSA-N
• XLogP: 5.71
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.71
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,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98185069) is (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@H]2ON1c1ccccc1.

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

The InChIKey is XTKLUZXLKMVELW-IARZGTGTSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-20-11-8-9-18-25(20)27-26-28(35-32(27)23-15-6-3-7-16-23)30(34)31(29(26)33)24-17-10-14-22(19-24)21-12-4-2-5-13-21/h2-19,26-28H,1H3/t26-,27+,28-/m0/s1.

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

(3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 460.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98185069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).