ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C27H32N2O5 — CID 3217580

About ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217580) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 3217580
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCCC1(C(=O)OCC)NC(c2ccccc2C)C2C(=O)N(c3ccc(OCC)cc3)C(=O)C21
• InChI: InChI=1S/C27H32N2O5/c1-5-16-27(26(32)34-7-3)22-21(23(28-27)20-11-9-8-10-17(20)4)24(30)29(25(22)31)18-12-14-19(15-13-18)33-6-2/h8-15,21-23,28H,5-7,16H2,1-4H3
• InChIKey: CMJKOGCJVKPULE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
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 ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217580) is ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC1(C(=O)OCC)NC(c2ccccc2C)C2C(=O)N(c3ccc(OCC)cc3)C(=O)C21.

What is the InChIKey of ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is CMJKOGCJVKPULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-16-27(26(32)34-7-3)22-21(23(28-27)20-11-9-8-10-17(20)4)24(30)29(25(22)31)18-12-14-19(15-13-18)33-6-2/h8-15,21-23,28H,5-7,16H2,1-4H3.

What are the key properties of ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).