5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C30H30N2O6 — CID 3677618

About 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3677618) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3677618
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCOc1ccc(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1
• InChI: InChI=1S/C30H30N2O6/c1-2-16-38-23-14-10-21(11-15-23)26-24-25(28(35)32(27(24)34)18-20-6-4-3-5-7-20)30(31-26,29(36)37)17-19-8-12-22(33)13-9-19/h3-15,24-26,31,33H,2,16-18H2,1H3,(H,36,37)
• InChIKey: WKSWAUKRXHJPLM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3677618) is 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCOc1ccc(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1.

What is the InChIKey of 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is WKSWAUKRXHJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-2-16-38-23-14-10-21(11-15-23)26-24-25(28(35)32(27(24)34)18-20-6-4-3-5-7-20)30(31-26,29(36)37)17-19-8-12-22(33)13-9-19/h3-15,24-26,31,33H,2,16-18H2,1H3,(H,36,37).

What are the key properties of 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3677618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).