3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C30H18ClN3O4 — CID 11260919

About 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 11260919) has the molecular formula C30H18ClN3O4 and a molecular weight of 519.94 g/mol. Its IUPAC name is 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 11260919
• Molecular Formula: C30H18ClN3O4
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.10
• IUPAC Name: 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12)c1cc2c(ccc3ccccc32)o1
• InChI: InChI=1S/C30H18ClN3O4/c31-18-11-13-19(14-12-18)33-29(36)25-26(32-34(27(25)30(33)37)20-7-2-1-3-8-20)28(35)24-16-22-21-9-5-4-6-17(21)10-15-23(22)38-24/h1-16,25,27H
• InChIKey: UCDNHJXQDAUBLS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 83.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
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-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 11260919) is 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12)c1cc2c(ccc3ccccc32)o1.

What is the InChIKey of 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is UCDNHJXQDAUBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClN3O4/c31-18-11-13-19(14-12-18)33-29(36)25-26(32-34(27(25)30(33)37)20-7-2-1-3-8-20)28(35)24-16-22-21-9-5-4-6-17(21)10-15-23(22)38-24/h1-16,25,27H.

What are the key properties of 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 519.94 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-chlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 11260919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).