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

C26H22BrN3O7 — CID 6557313

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

(3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6557313) has the molecular formula C26H22BrN3O7 and a molecular weight of 568.38 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-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-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6557313
• Molecular Formula: C26H22BrN3O7
• Molecular Weight: 568.38 g/mol
• Exact Mass: 567.06
• IUPAC Name: (3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(OC)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C26H22BrN3O7/c1-3-36-19-10-8-16(9-11-19)28-25(31)22-23(15-7-12-21(35-2)20(27)13-15)29(37-24(22)26(28)32)17-5-4-6-18(14-17)30(33)34/h4-14,22-24H,3H2,1-2H3/t22-,23+,24-/m0/s1
• InChIKey: ZVDLMIMHKPDZTD-VXNXHJTFSA-N
• XLogP: 4.82
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.38
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
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-methoxyphenyl)-5-(4-ethoxyphenyl)-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-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6557313) is (3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-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-methoxyphenyl)-5-(4-ethoxyphenyl)-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-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(OC)c(Br)c3)C2=O)cc1.

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

The InChIKey is ZVDLMIMHKPDZTD-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H22BrN3O7/c1-3-36-19-10-8-16(9-11-19)28-25(31)22-23(15-7-12-21(35-2)20(27)13-15)29(37-24(22)26(28)32)17-5-4-6-18(14-17)30(33)34/h4-14,22-24H,3H2,1-2H3/t22-,23+,24-/m0/s1.

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

(3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 568.38 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6557313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).