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

C25H20Cl2N2O4 — CID 51528749

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

(3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528749) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528749
• Molecular Formula: C25H20Cl2N2O4
• Molecular Weight: 483.35 g/mol
• Exact Mass: 482.08
• IUPAC Name: (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-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(Cl)cc(Cl)c3O)C2=O)c(C)c1
• InChI: InChI=1S/C25H20Cl2N2O4/c1-13-8-9-19(14(2)10-13)28-24(31)20-21(17-11-15(26)12-18(27)22(17)30)29(33-23(20)25(28)32)16-6-4-3-5-7-16/h3-12,20-21,23,30H,1-2H3/t20-,21+,23+/m1/s1
• InChIKey: CBAPORZLOWXHFY-GIWBLDEGSA-N
• XLogP: 5.37
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.35
LogP ≤ 5	5.37
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,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528749) is (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-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(Cl)cc(Cl)c3O)C2=O)c(C)c1.

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

The InChIKey is CBAPORZLOWXHFY-GIWBLDEGSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-13-8-9-19(14(2)10-13)28-24(31)20-21(17-11-15(26)12-18(27)22(17)30)29(33-23(20)25(28)32)16-6-4-3-5-7-16/h3-12,20-21,23,30H,1-2H3/t20-,21+,23+/m1/s1.

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

(3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 483.35 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).