2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid

C24H17BrN2O5 — CID 51528462

About 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid

2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid (PubChem CID 51528462) has the molecular formula C24H17BrN2O5 and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
• PubChem CID: 51528462
• Molecular Formula: C24H17BrN2O5
• Molecular Weight: 493.31 g/mol
• Exact Mass: 492.03
• IUPAC Name: 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1
• InChI: InChI=1S/C24H17BrN2O5/c25-14-10-12-15(13-11-14)26-22(28)19-20(17-8-4-5-9-18(17)24(30)31)27(32-21(19)23(26)29)16-6-2-1-3-7-16/h1-13,19-21H,(H,30,31)/t19-,20+,21-/m1/s1
• InChIKey: QPELFQUWYHBPOB-QHAWAJNXSA-N
• XLogP: 4.20
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.31
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
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 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid?

The IUPAC name of 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid (CID 51528462) is 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid.

What is the SMILES notation for 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid?

The canonical SMILES for 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid is O=C(O)c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1.

What is the InChIKey of 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid?

The InChIKey is QPELFQUWYHBPOB-QHAWAJNXSA-N. The full InChI is InChI=1S/C24H17BrN2O5/c25-14-10-12-15(13-11-14)26-22(28)19-20(17-8-4-5-9-18(17)24(30)31)27(32-21(19)23(26)29)16-6-2-1-3-7-16/h1-13,19-21H,(H,30,31)/t19-,20+,21-/m1/s1.

What are the key properties of 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid?

2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid has a molecular weight of 493.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid is sourced from PubChem (CID 51528462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).