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

C30H29N3O8 — CID 3530829

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

1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3530829) has the molecular formula C30H29N3O8 and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3530829
• Molecular Formula: C30H29N3O8
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)N(c4ccccc4C)C(=O)C23)c(OC)c1C
• InChI: InChI=1S/C30H29N3O8/c1-16-7-5-6-8-21(16)32-27(34)23-24(28(32)35)30(29(36)37,15-18-9-11-19(12-10-18)33(38)39)31-25(23)20-13-14-22(40-3)17(2)26(20)41-4/h5-14,23-25,31H,15H2,1-4H3,(H,36,37)
• InChIKey: RPOVATQLRMUDGW-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3530829) is 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)N(c4ccccc4C)C(=O)C23)c(OC)c1C.

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

The InChIKey is RPOVATQLRMUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O8/c1-16-7-5-6-8-21(16)32-27(34)23-24(28(32)35)30(29(36)37,15-18-9-11-19(12-10-18)33(38)39)31-25(23)20-13-14-22(40-3)17(2)26(20)41-4/h5-14,23-25,31H,15H2,1-4H3,(H,36,37).

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

1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxy-3-methylphenyl)-5-(2-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3530829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).