2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid

C25H20N2O6 — CID 665707

About 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid

2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid (PubChem CID 665707) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid
• PubChem CID: 665707
• Molecular Formula: C25H20N2O6
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.13
• IUPAC Name: 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid
• SMILES: O=C(O)COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
• InChI: InChI=1S/C25H20N2O6/c28-20(29)15-32-19-14-8-7-13-18(19)22-21-23(33-27(22)17-11-5-2-6-12-17)25(31)26(24(21)30)16-9-3-1-4-10-16/h1-14,21-23H,15H2,(H,28,29)
• InChIKey: QRDNEVXKPVQSKQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	3.20
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-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid?

The IUPAC name of 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid (CID 665707) is 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid is O=C(O)COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1.

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

The InChIKey is QRDNEVXKPVQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-20(29)15-32-19-14-8-7-13-18(19)22-21-23(33-27(22)17-11-5-2-6-12-17)25(31)26(24(21)30)16-9-3-1-4-10-16/h1-14,21-23H,15H2,(H,28,29).

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

2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid has a molecular weight of 444.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 665707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).