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

C30H27N3O6 — CID 3388088

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

5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3388088) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3388088
• Molecular Formula: C30H27N3O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.19
• IUPAC Name: 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC=CCN1C(=O)C2C(c3ccc(-c4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O
• InChI: InChI=1S/C30H27N3O6/c1-2-3-17-32-27(34)24-25(28(32)35)30(29(36)37,18-19-9-15-23(16-10-19)33(38)39)31-26(24)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h2-16,24-26,31H,17-18H2,1H3,(H,36,37)
• InChIKey: PWOFISHXKRSCFO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3388088) is 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC=CCN1C(=O)C2C(c3ccc(-c4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O.

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

The InChIKey is PWOFISHXKRSCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-2-3-17-32-27(34)24-25(28(32)35)30(29(36)37,18-19-9-15-23(16-10-19)33(38)39)31-26(24)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h2-16,24-26,31H,17-18H2,1H3,(H,36,37).

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

5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 525.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3388088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).