5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H28N2O5 — CID 3788534

About 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3788534) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3788534
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccccc1N1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(C(=O)O)(C(C)C)C2C1=O
• InChI: InChI=1S/C29H28N2O5/c1-17(2)29(28(34)35)24-23(26(32)31(27(24)33)22-12-8-7-9-18(22)3)25(30-29)19-13-15-21(16-14-19)36-20-10-5-4-6-11-20/h4-17,23-25,30H,1-3H3,(H,34,35)
• InChIKey: IDECULCKTAROLW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3788534) is 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1N1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(C(=O)O)(C(C)C)C2C1=O.

What is the InChIKey of 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is IDECULCKTAROLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-17(2)29(28(34)35)24-23(26(32)31(27(24)33)22-12-8-7-9-18(22)3)25(30-29)19-13-15-21(16-14-19)36-20-10-5-4-6-11-20/h4-17,23-25,30H,1-3H3,(H,34,35).

What are the key properties of 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methylphenyl)-4,6-dioxo-1-(4-phenoxyphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3788534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).