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

C24H19BrN2O4 — CID 7896835

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

(3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7896835) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7896835
• Molecular Formula: C24H19BrN2O4
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.05
• IUPAC Name: (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-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](ON(c4ccccc4)[C@H]3c3cc(Br)ccc3O)C2=O)cc1
• InChI: InChI=1S/C24H19BrN2O4/c1-14-7-10-16(11-8-14)26-23(29)20-21(18-13-15(25)9-12-19(18)28)27(31-22(20)24(26)30)17-5-3-2-4-6-17/h2-13,20-22,28H,1H3/t20-,21+,22-/m1/s1
• InChIKey: MCTZZBJYGKWRPP-BHIFYINESA-N
• XLogP: 4.51
• 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	479.33
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7896835) is (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-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](ON(c4ccccc4)[C@H]3c3cc(Br)ccc3O)C2=O)cc1.

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

The InChIKey is MCTZZBJYGKWRPP-BHIFYINESA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-14-7-10-16(11-8-14)26-23(29)20-21(18-13-15(25)9-12-19(18)28)27(31-22(20)24(26)30)17-5-3-2-4-6-17/h2-13,20-22,28H,1H3/t20-,21+,22-/m1/s1.

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

(3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 479.33 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(5-bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7896835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).