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

C24H17ClN2O5 — CID 124773846

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

2-[(3S,3aR,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid (PubChem CID 124773846) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 2-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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-[(3S,3aR,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
• PubChem CID: 124773846
• Molecular Formula: C24H17ClN2O5
• Molecular Weight: 448.86 g/mol
• Exact Mass: 448.08
• IUPAC Name: 2-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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(c3ccccc3Cl)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C24H17ClN2O5/c25-17-12-6-7-13-18(17)26-22(28)19-20(15-10-4-5-11-16(15)24(30)31)27(32-21(19)23(26)29)14-8-2-1-3-9-14/h1-13,19-21H,(H,30,31)/t19-,20-,21+/m1/s1
• InChIKey: PYZFNPKDFMBVOX-NJYVYQBISA-N
• XLogP: 4.09
• 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	448.86
LogP ≤ 5	4.09
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-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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-[(3S,3aR,6aS)-5-(2-chlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid (CID 124773846) is 2-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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(c3ccccc3Cl)C(=O)[C@H]2ON1c1ccccc1.

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

The InChIKey is PYZFNPKDFMBVOX-NJYVYQBISA-N. The full InChI is InChI=1S/C24H17ClN2O5/c25-17-12-6-7-13-18(17)26-22(28)19-20(15-10-4-5-11-16(15)24(30)31)27(32-21(19)23(26)29)14-8-2-1-3-9-14/h1-13,19-21H,(H,30,31)/t19-,20-,21+/m1/s1.

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

2-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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 448.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aR,6aS)-5-(2-chlorophenyl)-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 124773846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).