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

C36H31N3O7 — CID 3866822

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

3-[(4-nitrophenyl)methyl]-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 3866822) has the molecular formula C36H31N3O7 and a molecular weight of 617.66 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-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: 3866822
• Molecular Formula: C36H31N3O7
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.22
• IUPAC Name: 3-[(4-nitrophenyl)methyl]-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(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCOc1ccccc1
• InChI: InChI=1S/C36H31N3O7/c40-33-30-31(34(41)38(33)21-22-46-29-9-5-2-6-10-29)36(35(42)43,23-26-15-19-28(20-16-26)39(44)45)37-32(30)27-17-13-25(14-18-27)12-11-24-7-3-1-4-8-24/h1-20,30-32,37H,21-23H2,(H,42,43)
• InChIKey: WQVFONDXKMOWGD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3866822) is 3-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-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(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCOc1ccccc1.

What is the InChIKey of 3-[(4-nitrophenyl)methyl]-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 WQVFONDXKMOWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O7/c40-33-30-31(34(41)38(33)21-22-46-29-9-5-2-6-10-29)36(35(42)43,23-26-15-19-28(20-16-26)39(44)45)37-32(30)27-17-13-25(14-18-27)12-11-24-7-3-1-4-8-24/h1-20,30-32,37H,21-23H2,(H,42,43).

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

3-[(4-nitrophenyl)methyl]-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 617.66 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitrophenyl)methyl]-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 3866822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).