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

C25H20N2O5 — CID 3900137

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

4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid (PubChem CID 3900137) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
• PubChem CID: 3900137
• Molecular Formula: C25H20N2O5
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.14
• IUPAC Name: 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
• SMILES: O=C(O)c1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1
• InChI: InChI=1S/C25H20N2O5/c28-23-20-21(17-11-13-18(14-12-17)25(30)31)27(19-9-5-2-6-10-19)32-22(20)24(29)26(23)15-16-7-3-1-4-8-16/h1-14,20-22H,15H2,(H,30,31)
• InChIKey: RGYDKIXXTXIIGP-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	3.43
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 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid?

The IUPAC name of 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid (CID 3900137) is 4-(5-benzyl-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 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid?

The canonical SMILES for 4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid is O=C(O)c1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1.

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

The InChIKey is RGYDKIXXTXIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-23-20-21(17-11-13-18(14-12-17)25(30)31)27(19-9-5-2-6-10-19)32-22(20)24(29)26(23)15-16-7-3-1-4-8-16/h1-14,20-22H,15H2,(H,30,31).

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

4-(5-benzyl-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 428.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-benzyl-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 3900137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).