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

C25H20N2O6 — CID 98360865

About 2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-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-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid (PubChem CID 98360865) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-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-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
• PubChem CID: 98360865
• Molecular Formula: C25H20N2O6
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.13
• IUPAC Name: 2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3C(=O)O)C2=O)cc1
• InChI: InChI=1S/C25H20N2O6/c1-32-17-13-11-15(12-14-17)26-23(28)20-21(18-9-5-6-10-19(18)25(30)31)27(33-22(20)24(26)29)16-7-3-2-4-8-16/h2-14,20-22H,1H3,(H,30,31)/t20-,21+,22-/m1/s1
• InChIKey: IJYVDSXEAORJEH-BHIFYINESA-N
• XLogP: 3.44
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)-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-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid (CID 98360865) is 2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid is COc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3C(=O)O)C2=O)cc1.

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

The InChIKey is IJYVDSXEAORJEH-BHIFYINESA-N. The full InChI is InChI=1S/C25H20N2O6/c1-32-17-13-11-15(12-14-17)26-23(28)20-21(18-9-5-6-10-19(18)25(30)31)27(33-22(20)24(26)29)16-7-3-2-4-8-16/h2-14,20-22H,1H3,(H,30,31)/t20-,21+,22-/m1/s1.

What are the key properties of 2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-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-methoxyphenyl)-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 444.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-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 98360865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).