3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C40H34N2O5 — CID 3802215

About 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3802215) has the molecular formula C40H34N2O5 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3802215
• Molecular Formula: C40H34N2O5
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.25
• IUPAC Name: 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C(=O)N1CCOc1ccccc1
• InChI: InChI=1S/C40H34N2O5/c43-37-34-35(38(44)42(37)23-24-47-33-13-5-2-6-14-33)40(39(45)46,26-29-19-20-30-11-7-8-12-32(30)25-29)41-36(34)31-21-17-28(18-22-31)16-15-27-9-3-1-4-10-27/h1-22,25,34-36,41H,23-24,26H2,(H,45,46)
• InChIKey: YLHJOICSBRIDSU-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3802215) is 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C(=O)N1CCOc1ccccc1.

What is the InChIKey of 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is YLHJOICSBRIDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O5/c43-37-34-35(38(44)42(37)23-24-47-33-13-5-2-6-14-33)40(39(45)46,26-29-19-20-30-11-7-8-12-32(30)25-29)41-36(34)31-21-17-28(18-22-31)16-15-27-9-3-1-4-10-27/h1-22,25,34-36,41H,23-24,26H2,(H,45,46).

What are the key properties of 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 622.72 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(naphthalen-2-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3802215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).