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

C24H25ClN2O4 — CID 3486976

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

5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3486976) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3486976
• Molecular Formula: C24H25ClN2O4
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.15
• IUPAC Name: 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(N2C(=O)C3C(c4ccccc4C)NC(C(=O)O)(C(C)C)C3C2=O)cc1Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-12(2)24(23(30)31)19-18(20(26-24)16-8-6-5-7-13(16)3)21(28)27(22(19)29)15-10-9-14(4)17(25)11-15/h5-12,18-20,26H,1-4H3,(H,30,31)
• InChIKey: QAEAWAKEXAESIU-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.93
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3486976) is 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4ccccc4C)NC(C(=O)O)(C(C)C)C3C2=O)cc1Cl.

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

The InChIKey is QAEAWAKEXAESIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-12(2)24(23(30)31)19-18(20(26-24)16-8-6-5-7-13(16)3)21(28)27(22(19)29)15-10-9-14(4)17(25)11-15/h5-12,18-20,26H,1-4H3,(H,30,31).

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

5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 440.93 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3486976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).