1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H22BrClN2O6 — CID 3751219

About 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3751219) has the molecular formula C23H22BrClN2O6 and a molecular weight of 537.79 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3751219
• Molecular Formula: C23H22BrClN2O6
• Molecular Weight: 537.79 g/mol
• Exact Mass: 536.03
• IUPAC Name: 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(Br)cc1C1NC(C(=O)O)(C(C)O)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C12
• InChI: InChI=1S/C23H22BrClN2O6/c1-10-4-6-13(9-15(10)25)27-20(29)17-18(21(27)30)23(11(2)28,22(31)32)26-19(17)14-8-12(24)5-7-16(14)33-3/h4-9,11,17-19,26,28H,1-3H3,(H,31,32)
• InChIKey: OFSLSPPGTRGNJH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	3.07
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 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3751219) is 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(C(=O)O)(C(C)O)C2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)C12.

What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is OFSLSPPGTRGNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O6/c1-10-4-6-13(9-15(10)25)27-20(29)17-18(21(27)30)23(11(2)28,22(31)32)26-19(17)14-8-12(24)5-7-16(14)33-3/h4-9,11,17-19,26,28H,1-3H3,(H,31,32).

What are the key properties of 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 537.79 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3751219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).