3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H18N2O5 — CID 4895033

About 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4895033) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4895033
• Molecular Formula: C23H18N2O5
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.12
• IUPAC Name: 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cccc(C2=NOC3C(=O)N(c4ccc5ccccc5c4)C(=O)C23)c1OC
• InChI: InChI=1S/C23H18N2O5/c1-28-17-9-5-8-16(20(17)29-2)19-18-21(30-24-19)23(27)25(22(18)26)15-11-10-13-6-3-4-7-14(13)12-15/h3-12,18,21H,1-2H3
• InChIKey: ZHPZIJMAENJLMF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.41
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
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 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4895033) is 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(C2=NOC3C(=O)N(c4ccc5ccccc5c4)C(=O)C23)c1OC.

What is the InChIKey of 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is ZHPZIJMAENJLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-28-17-9-5-8-16(20(17)29-2)19-18-21(30-24-19)23(27)25(22(18)26)15-11-10-13-6-3-4-7-14(13)12-15/h3-12,18,21H,1-2H3.

What are the key properties of 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 402.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4895033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).