(3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H17BrClN3O7 — CID 98381813

About (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98381813) has the molecular formula C24H17BrClN3O7 and a molecular weight of 574.77 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98381813
• Molecular Formula: C24H17BrClN3O7
• Molecular Weight: 574.77 g/mol
• Exact Mass: 572.99
• IUPAC Name: (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O
• InChI: InChI=1S/C24H17BrClN3O7/c1-35-18-9-12(8-17(25)21(18)30)20-19-22(36-28(20)15-6-3-7-16(11-15)29(33)34)24(32)27(23(19)31)14-5-2-4-13(26)10-14/h2-11,19-20,22,30H,1H3/t19-,20+,22-/m0/s1
• InChIKey: YKMBVPJNCUGXTC-VWPQPMDRSA-N
• XLogP: 4.78
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98381813) is (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O.

What is the InChIKey of (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is YKMBVPJNCUGXTC-VWPQPMDRSA-N. The full InChI is InChI=1S/C24H17BrClN3O7/c1-35-18-9-12(8-17(25)21(18)30)20-19-22(36-28(20)15-6-3-7-16(11-15)29(33)34)24(32)27(23(19)31)14-5-2-4-13(26)10-14/h2-11,19-20,22,30H,1H3/t19-,20+,22-/m0/s1.

What are the key properties of (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 574.77 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98381813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).