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

C28H22ClN3O4 — CID 3781671

IUPAC3-benzyl-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C28H22ClN3O4/c1-16-7-12-20(13-21(16)29)32-25(33)22-23(26(32)34)28(27(35)36,14-17-5-3-2-4-6-17)31-24(22)19-10-8-18(15-30)9-11-19/h2-13,22-24,31H,14H2,1H3,(H,35,36)
InChIKeyXDKPPLZYRNXYOE-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.04
Rot. Bonds5

About 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

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 (PubChem CID 3781671) has the molecular formula C28H22ClN3O4 and a molecular weight of 499.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-benzyl-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3781671
Molecular FormulaC28H22ClN3O4
Molecular Weight499.95 g/mol
Exact Mass499.13
IUPAC Name3-benzyl-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C28H22ClN3O4/c1-16-7-12-20(13-21(16)29)32-25(33)22-23(26(32)34)28(27(35)36,14-17-5-3-2-4-6-17)31-24(22)19-10-8-18(15-30)9-11-19/h2-13,22-24,31H,14H2,1H3,(H,35,36)
InChIKeyXDKPPLZYRNXYOE-UHFFFAOYSA-N
XLogP4.04
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.04
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

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-(3-chloro-4-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988155
(1R,3S,3aR,6aS)-3-benzyl-5-(4-fluorophenyl)-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 92655730
5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3737952
1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3827803
5-(4-acetylphenyl)-3-benzyl-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5013893
3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 46246371
5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3863682
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703939
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
3-benzyl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5009766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is XDKPPLZYRNXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4/c1-16-7-12-20(13-21(16)29)32-25(33)22-23(26(32)34)28(27(35)36,14-17-5-3-2-4-6-17)31-24(22)19-10-8-18(15-30)9-11-19/h2-13,22-24,31H,14H2,1H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 499.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3781671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).