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

C27H21N3O4 — CID 3856012

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

1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3856012) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3856012
• Molecular Formula: C27H21N3O4
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.15
• IUPAC Name: 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccccc1N1C(=O)C2C(c3ccc(C#N)cc3)NC(C(=O)O)(c3ccccc3)C2C1=O
• InChI: InChI=1S/C27H21N3O4/c1-16-7-5-6-10-20(16)30-24(31)21-22(25(30)32)27(26(33)34,19-8-3-2-4-9-19)29-23(21)18-13-11-17(15-28)12-14-18/h2-14,21-23,29H,1H3,(H,33,34)
• InChIKey: PEQNNGJIZKXOKO-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3856012) is 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1N1C(=O)C2C(c3ccc(C#N)cc3)NC(C(=O)O)(c3ccccc3)C2C1=O.

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

The InChIKey is PEQNNGJIZKXOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-16-7-5-6-10-20(16)30-24(31)21-22(25(30)32)27(26(33)34,19-8-3-2-4-9-19)29-23(21)18-13-11-17(15-28)12-14-18/h2-14,21-23,29H,1H3,(H,33,34).

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

1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3856012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).