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

C23H15Cl2N3O6 — CID 51528687

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

(3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528687) has the molecular formula C23H15Cl2N3O6 and a molecular weight of 500.29 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51528687
• Molecular Formula: C23H15Cl2N3O6
• Molecular Weight: 500.29 g/mol
• Exact Mass: 499.03
• IUPAC Name: (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H15Cl2N3O6/c24-12-10-16(20(29)17(25)11-12)19-18-21(34-27(19)14-4-2-1-3-5-14)23(31)26(22(18)30)13-6-8-15(9-7-13)28(32)33/h1-11,18-19,21,29H/t18-,19-,21-/m1/s1
• InChIKey: XERODKWCMJLGTL-SFHLNBCPSA-N
• XLogP: 4.66
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.29
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528687) is (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-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)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is XERODKWCMJLGTL-SFHLNBCPSA-N. The full InChI is InChI=1S/C23H15Cl2N3O6/c24-12-10-16(20(29)17(25)11-12)19-18-21(34-27(19)14-4-2-1-3-5-14)23(31)26(22(18)30)13-6-8-15(9-7-13)28(32)33/h1-11,18-19,21,29H/t18-,19-,21-/m1/s1.

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

(3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 500.29 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).