(3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H22N2O4 — CID 7460094

About (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7460094) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7460094
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-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](c4ccc(O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1C
• InChI: InChI=1S/C25H22N2O4/c1-15-8-11-19(14-16(15)2)26-24(29)21-22(17-9-12-20(28)13-10-17)27(31-23(21)25(26)30)18-6-4-3-5-7-18/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: QVIBHYIQLLOPTC-DNVJHFABSA-N
• XLogP: 4.06
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7460094) is (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-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](c4ccc(O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1C.

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

The InChIKey is QVIBHYIQLLOPTC-DNVJHFABSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-8-11-19(14-16(15)2)26-24(29)21-22(17-9-12-20(28)13-10-17)27(31-23(21)25(26)30)18-6-4-3-5-7-18/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1.

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

(3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 414.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7460094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).