3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H23N3O9 — CID 4988200

About 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4988200) has the molecular formula C28H23N3O9 and a molecular weight of 545.50 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4988200
• Molecular Formula: C28H23N3O9
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COC(=O)c1ccc(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1
• InChI: InChI=1S/C28H23N3O9/c1-40-26(35)17-9-7-16(8-10-17)23-21-22(28(29-23,27(36)37)14-15-5-11-20(32)12-6-15)25(34)30(24(21)33)18-3-2-4-19(13-18)31(38)39/h2-13,21-23,29,32H,14H2,1H3,(H,36,37)
• InChIKey: XBLOWKLHKZSBQY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 176.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4988200) is 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1ccc(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)cc1.

What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is XBLOWKLHKZSBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O9/c1-40-26(35)17-9-7-16(8-10-17)23-21-22(28(29-23,27(36)37)14-15-5-11-20(32)12-6-15)25(34)30(24(21)33)18-3-2-4-19(13-18)31(38)39/h2-13,21-23,29,32H,14H2,1H3,(H,36,37).

What are the key properties of 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 545.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4988200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).