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

C30H28N2O7 — CID 4988198

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

5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4988198) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4988198
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.19
• IUPAC Name: 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(N2C(=O)C3C(c4ccc(C(=O)OC)cc4)NC(Cc4ccc(O)cc4)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C30H28N2O7/c1-3-17-4-12-21(13-5-17)32-26(34)23-24(27(32)35)30(29(37)38,16-18-6-14-22(33)15-7-18)31-25(23)19-8-10-20(11-9-19)28(36)39-2/h4-15,23-25,31,33H,3,16H2,1-2H3,(H,37,38)
• InChIKey: KMQMWRSEPCZWEF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	3.26
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-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4988198) is 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccc(C(=O)OC)cc4)NC(Cc4ccc(O)cc4)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is KMQMWRSEPCZWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-3-17-4-12-21(13-5-17)32-26(34)23-24(27(32)35)30(29(37)38,16-18-6-14-22(33)15-7-18)31-25(23)19-8-10-20(11-9-19)28(36)39-2/h4-15,23-25,31,33H,3,16H2,1-2H3,(H,37,38).

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

5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 528.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).