2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C22H23N3O6 — CID 3702004

About 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3702004) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3702004
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: CCc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4ccc(OC)c(O)c4)C3C2=O)cc1
• InChI: InChI=1S/C22H23N3O6/c1-3-12-4-7-14(8-5-12)25-21(28)18-19(13-6-9-16(30-2)15(26)10-13)24(11-17(23)27)31-20(18)22(25)29/h4-10,18-20,26H,3,11H2,1-2H3,(H2,23,27)
• InChIKey: CXSVJTFABMZJIN-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3702004) is 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is CCc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4ccc(OC)c(O)c4)C3C2=O)cc1.

What is the InChIKey of 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The InChIKey is CXSVJTFABMZJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-12-4-7-14(8-5-12)25-21(28)18-19(13-6-9-16(30-2)15(26)10-13)24(11-17(23)27)31-20(18)22(25)29/h4-10,18-20,26H,3,11H2,1-2H3,(H2,23,27).

What are the key properties of 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3702004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).