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

C24H18BrN3O6 — CID 98178173

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

(3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98178173) has the molecular formula C24H18BrN3O6 and a molecular weight of 524.33 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-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,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98178173
• Molecular Formula: C24H18BrN3O6
• Molecular Weight: 524.33 g/mol
• Exact Mass: 523.04
• IUPAC Name: (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C24H18BrN3O6/c1-33-19-12-7-14(25)13-18(19)21-20-22(34-27(21)16-5-3-2-4-6-16)24(30)26(23(20)29)15-8-10-17(11-9-15)28(31)32/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1
• InChIKey: HNVLDXYMDUHYGF-VSKRKVRLSA-N
• XLogP: 4.42
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-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,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98178173) is (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-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,6aS)-3-(5-bromo-2-methoxyphenyl)-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,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(Br)cc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2ON1c1ccccc1.

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

The InChIKey is HNVLDXYMDUHYGF-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H18BrN3O6/c1-33-19-12-7-14(25)13-18(19)21-20-22(34-27(21)16-5-3-2-4-6-16)24(30)26(23(20)29)15-8-10-17(11-9-15)28(31)32/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1.

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

(3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 524.33 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98178173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).