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

C34H28N4O10 — CID 3667108

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

1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3667108) has the molecular formula C34H28N4O10 and a molecular weight of 652.62 g/mol. Its IUPAC name is 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3667108
• Molecular Formula: C34H28N4O10
• Molecular Weight: 652.62 g/mol
• Exact Mass: 652.18
• IUPAC Name: 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)c1OCc1ccccc1
• InChI: InChI=1S/C34H28N4O10/c1-47-26-12-6-11-25(30(26)48-19-21-7-3-2-4-8-21)29-27-28(32(40)36(31(27)39)23-9-5-10-24(17-23)38(45)46)34(35-29,33(41)42)18-20-13-15-22(16-14-20)37(43)44/h2-17,27-29,35H,18-19H2,1H3,(H,41,42)
• InChIKey: IDAISEWIJMOJTQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 191.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3667108) is 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-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-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)c1OCc1ccccc1.

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

The InChIKey is IDAISEWIJMOJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O10/c1-47-26-12-6-11-25(30(26)48-19-21-7-3-2-4-8-21)29-27-28(32(40)36(31(27)39)23-9-5-10-24(17-23)38(45)46)34(35-29,33(41)42)18-20-13-15-22(16-14-20)37(43)44/h2-17,27-29,35H,18-19H2,1H3,(H,41,42).

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

1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 652.62 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-2-phenylmethoxyphenyl)-5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3667108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).