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

C24H18BrN3O7 — CID 98179691

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

(3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98179691) has the molecular formula C24H18BrN3O7 and a molecular weight of 540.33 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98179691
• Molecular Formula: C24H18BrN3O7
• Molecular Weight: 540.33 g/mol
• Exact Mass: 539.03
• IUPAC Name: (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C24H18BrN3O7/c1-34-18-12-13(11-17(25)21(18)29)20-19-22(35-27(20)15-5-3-2-4-6-15)24(31)26(23(19)30)14-7-9-16(10-8-14)28(32)33/h2-12,19-20,22,29H,1H3/t19-,20-,22+/m1/s1
• InChIKey: XFVBHBUBBGWURV-SJBKTWHCSA-N
• XLogP: 4.12
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.33
LogP ≤ 5	4.12
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,3aR,6aS)-3-(3-bromo-4-hydroxy-5-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98179691) is (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-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-(3-bromo-4-hydroxy-5-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O.

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

The InChIKey is XFVBHBUBBGWURV-SJBKTWHCSA-N. The full InChI is InChI=1S/C24H18BrN3O7/c1-34-18-12-13(11-17(25)21(18)29)20-19-22(35-27(20)15-5-3-2-4-6-15)24(31)26(23(19)30)14-7-9-16(10-8-14)28(32)33/h2-12,19-20,22,29H,1H3/t19-,20-,22+/m1/s1.

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

(3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-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 540.33 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-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 98179691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).