3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H28N2O7 — CID 3871261

About 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871261) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3871261
• Molecular Formula: C27H28N2O7
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCOc1ccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(CC=Cc4ccccc4)C(=O)C23)cc1
• InChI: InChI=1S/C27H28N2O7/c1-2-15-36-19-12-10-18(11-13-19)23-21-22(27(28-23,26(34)35)16-20(30)31)25(33)29(24(21)32)14-6-9-17-7-4-3-5-8-17/h3-13,21-23,28H,2,14-16H2,1H3,(H,30,31)(H,34,35)
• InChIKey: FRCPGDWMPJVZJQ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	2.73
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 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871261) is 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCOc1ccc(C2NC(CC(=O)O)(C(=O)O)C3C(=O)N(CC=Cc4ccccc4)C(=O)C23)cc1.

What is the InChIKey of 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is FRCPGDWMPJVZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-2-15-36-19-12-10-18(11-13-19)23-21-22(27(28-23,26(34)35)16-20(30)31)25(33)29(24(21)32)14-6-9-17-7-4-3-5-8-17/h3-13,21-23,28H,2,14-16H2,1H3,(H,30,31)(H,34,35).

What are the key properties of 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).