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

C31H21N3O4 — CID 11283416

IUPAC3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)C3C(C(=O)c4cc5c(ccc6ccccc65)o4)=NN(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C31H21N3O4/c1-18-11-14-20(15-12-18)33-30(36)26-27(32-34(28(26)31(33)37)21-8-3-2-4-9-21)29(35)25-17-23-22-10-6-5-7-19(22)13-16-24(23)38-25/h2-17,26,28H,1H3
InChIKeyJFIAGLBQPAOENT-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.51
Rot. Bonds4

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

3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 11283416) has the molecular formula C31H21N3O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID11283416
Molecular FormulaC31H21N3O4
Molecular Weight499.53 g/mol
Exact Mass499.15
IUPAC Name3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)C3C(C(=O)c4cc5c(ccc6ccccc65)o4)=NN(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C31H21N3O4/c1-18-11-14-20(15-12-18)33-30(36)26-27(32-34(28(26)31(33)37)21-8-3-2-4-9-21)29(35)25-17-23-22-10-6-5-7-19(22)13-16-24(23)38-25/h2-17,26,28H,1H3
InChIKeyJFIAGLBQPAOENT-UHFFFAOYSA-N
XLogP5.51
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-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-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 11283416) is 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is Cc1ccc(N2C(=O)C3C(C(=O)c4cc5c(ccc6ccccc65)o4)=NN(c4ccccc4)C3C2=O)cc1.
What is the InChIKey of 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is JFIAGLBQPAOENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O4/c1-18-11-14-20(15-12-18)33-30(36)26-27(32-34(28(26)31(33)37)21-8-3-2-4-9-21)29(35)25-17-23-22-10-6-5-7-19(22)13-16-24(23)38-25/h2-17,26,28H,1H3.
What are the key properties of 3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
3-(benzo[e][1]benzofuran-2-carbonyl)-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 499.53 g/mol, XLogP of 5.51, 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-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 11283416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).