1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H23N3O4 — CID 3841850

IUPAC1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(C(=O)O)(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C28H23N3O4/c1-2-17-10-14-21(15-11-17)31-25(32)22-23(26(31)33)28(27(34)35,20-6-4-3-5-7-20)30-24(22)19-12-8-18(16-29)9-13-19/h3-15,22-24,30H,2H2,1H3,(H,34,35)
InChIKeySFFDCYZAUAGSCW-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.55
Rot. Bonds5

About 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3841850) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3841850
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(C(=O)O)(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C28H23N3O4/c1-2-17-10-14-21(15-11-17)31-25(32)22-23(26(31)33)28(27(34)35,20-6-4-3-5-7-20)30-24(22)19-12-8-18(16-29)9-13-19/h3-15,22-24,30H,2H2,1H3,(H,34,35)
InChIKeySFFDCYZAUAGSCW-UHFFFAOYSA-N
XLogP3.55
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3258976
1-(4-cyanophenyl)-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856012
5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3361389
5-(2,6-diethylphenyl)-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271089
ethyl (1R,3R,3aR,6aS)-1-(4-hydroxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592769
3-benzyl-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781671
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321525
5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271088
1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856711
5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3695282
3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3738349
5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856027

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3841850) is 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(C(=O)O)(c4ccccc4)C3C2=O)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is SFFDCYZAUAGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-2-17-10-14-21(15-11-17)31-25(32)22-23(26(31)33)28(27(34)35,20-6-4-3-5-7-20)30-24(22)19-12-8-18(16-29)9-13-19/h3-15,22-24,30H,2H2,1H3,(H,34,35).
What are the key properties of 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3841850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).