5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C32H34N2O7 — CID 3560526

About 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3560526) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3560526
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1N1C(=O)C2C(c3cccc(OC)c3OCc3ccccc3)NC(CO)(C(=O)O)C2C1=O
• InChI: InChI=1S/C32H34N2O7/c1-4-20-13-9-14-21(5-2)27(20)34-29(36)24-25(30(34)37)32(18-35,31(38)39)33-26(24)22-15-10-16-23(40-3)28(22)41-17-19-11-7-6-8-12-19/h6-16,24-26,33,35H,4-5,17-18H2,1-3H3,(H,38,39)
• InChIKey: GNXAFFJNTVSEIM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3560526) is 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3cccc(OC)c3OCc3ccccc3)NC(CO)(C(=O)O)C2C1=O.

What is the InChIKey of 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is GNXAFFJNTVSEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-4-20-13-9-14-21(5-2)27(20)34-29(36)24-25(30(34)37)32(18-35,31(38)39)33-26(24)22-15-10-16-23(40-3)28(22)41-17-19-11-7-6-8-12-19/h6-16,24-26,33,35H,4-5,17-18H2,1-3H3,(H,38,39).

What are the key properties of 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 558.63 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3560526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).