5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C33H32N2O5 — CID 3763682

About 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3763682) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3763682
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCC(C)C1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C21
• InChI: InChI=1S/C33H32N2O5/c1-4-20(2)33(32(39)40)28-27(30(37)35(31(28)38)26-18-16-24(17-19-26)21(3)36)29(34-33)25-14-12-23(13-15-25)11-10-22-8-6-5-7-9-22/h5-20,27-29,34H,4H2,1-3H3,(H,39,40)
• InChIKey: YFCRUBHWHYAYJU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3763682) is 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C21.

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

The InChIKey is YFCRUBHWHYAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-4-20(2)33(32(39)40)28-27(30(37)35(31(28)38)26-18-16-24(17-19-26)21(3)36)29(34-33)25-14-12-23(13-15-25)11-10-22-8-6-5-7-9-22/h5-20,27-29,34H,4H2,1-3H3,(H,39,40).

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

5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3763682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).