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

C24H18BrClN2O4 — CID 51574974

About (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-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-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51574974) has the molecular formula C24H18BrClN2O4 and a molecular weight of 513.78 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-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-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51574974
• Molecular Formula: C24H18BrClN2O4
• Molecular Weight: 513.78 g/mol
• Exact Mass: 512.01
• IUPAC Name: (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C24H18BrClN2O4/c1-31-19-11-10-14(25)12-18(19)21-20-22(32-28(21)16-7-3-2-4-8-16)24(30)27(23(20)29)17-9-5-6-15(26)13-17/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1
• InChIKey: WYUHGIYAMHANNI-VSKRKVRLSA-N
• XLogP: 5.16
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-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-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51574974) is (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]2ON1c1ccccc1.

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

The InChIKey is WYUHGIYAMHANNI-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H18BrClN2O4/c1-31-19-11-10-14(25)12-18(19)21-20-22(32-28(21)16-7-3-2-4-8-16)24(30)27(23(20)29)17-9-5-6-15(26)13-17/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-(3-chlorophenyl)-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-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 513.78 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51574974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).