(3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H14BrClN2O4 — CID 51554703

About (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51554703) has the molecular formula C19H14BrClN2O4 and a molecular weight of 449.69 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51554703
• Molecular Formula: C19H14BrClN2O4
• Molecular Weight: 449.69 g/mol
• Exact Mass: 447.98
• IUPAC Name: (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NO[C@H]2C1=O
• InChI: InChI=1S/C19H14BrClN2O4/c1-9-7-13(14(26-2)8-12(9)21)23-18(24)15-16(22-27-17(15)19(23)25)10-3-5-11(20)6-4-10/h3-8,15,17H,1-2H3/t15-,17-/m1/s1
• InChIKey: SECGSVQQLYOHTO-NVXWUHKLSA-N
• XLogP: 3.71
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.69
LogP ≤ 5	3.71
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 (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51554703) is (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NO[C@H]2C1=O.

What is the InChIKey of (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is SECGSVQQLYOHTO-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H14BrClN2O4/c1-9-7-13(14(26-2)8-12(9)21)23-18(24)15-16(22-27-17(15)19(23)25)10-3-5-11(20)6-4-10/h3-8,15,17H,1-2H3/t15-,17-/m1/s1.

What are the key properties of (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 449.69 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51554703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).