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

C26H29ClN2O5 — CID 3778052

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

3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3778052) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3778052
• Molecular Formula: C26H29ClN2O5
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.18
• IUPAC Name: 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCC(C)C1(C(=O)O)NC(c2cc(C)c(O)c(C)c2)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C21
• InChI: InChI=1S/C26H29ClN2O5/c1-6-15(5)26(25(33)34)20-19(21(28-26)16-9-13(3)22(30)14(4)10-16)23(31)29(24(20)32)17-8-7-12(2)18(27)11-17/h7-11,15,19-21,28,30H,6H2,1-5H3,(H,33,34)
• InChIKey: LBYXEYNRJHZTPE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3778052) is 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2cc(C)c(O)c(C)c2)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C21.

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

The InChIKey is LBYXEYNRJHZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-6-15(5)26(25(33)34)20-19(21(28-26)16-9-13(3)22(30)14(4)10-16)23(31)29(24(20)32)17-8-7-12(2)18(27)11-17/h7-11,15,19-21,28,30H,6H2,1-5H3,(H,33,34).

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

3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 484.98 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3778052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).