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

C38H38N2O7 — CID 3680551

About 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3680551) has the molecular formula C38H38N2O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3680551
• Molecular Formula: C38H38N2O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.27
• IUPAC Name: 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-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(Cc3ccc(O)cc3)(C(=O)O)C2C1=O
• InChI: InChI=1S/C38H38N2O7/c1-4-25-13-9-14-26(5-2)33(25)40-35(42)30-31(36(40)43)38(37(44)45,21-23-17-19-27(41)20-18-23)39-32(30)28-15-10-16-29(46-3)34(28)47-22-24-11-7-6-8-12-24/h6-20,30-32,39,41H,4-5,21-22H2,1-3H3,(H,44,45)
• InChIKey: LHTLXYQILUNVNS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.62
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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3680551) is 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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(Cc3ccc(O)cc3)(C(=O)O)C2C1=O.

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

The InChIKey is LHTLXYQILUNVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O7/c1-4-25-13-9-14-26(5-2)33(25)40-35(42)30-31(36(40)43)38(37(44)45,21-23-17-19-27(41)20-18-23)39-32(30)28-15-10-16-29(46-3)34(28)47-22-24-11-7-6-8-12-24/h6-20,30-32,39,41H,4-5,21-22H2,1-3H3,(H,44,45).

What are the key properties of 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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 634.73 g/mol, XLogP of 5.62, 11 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-[(4-hydroxyphenyl)methyl]-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 3680551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).