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

C26H28N2O4 — CID 3301371

IUPAC5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(C)(C(=O)O)C2C1=O
InChIInChI=1S/C26H28N2O4/c1-3-4-16-28-23(29)20-21(24(28)30)26(2,25(31)32)27-22(20)19-14-12-18(13-15-19)11-10-17-8-6-5-7-9-17/h5-15,20-22,27H,3-4,16H2,1-2H3,(H,31,32)
InChIKeyCMWPHBIYAFQACS-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.75
Rot. Bonds7

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

5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3301371) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3301371
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(C)(C(=O)O)C2C1=O
InChIInChI=1S/C26H28N2O4/c1-3-4-16-28-23(29)20-21(24(28)30)26(2,25(31)32)27-22(20)19-14-12-18(13-15-19)11-10-17-8-6-5-7-9-17/h5-15,20-22,27H,3-4,16H2,1-2H3,(H,31,32)
InChIKeyCMWPHBIYAFQACS-UHFFFAOYSA-N
XLogP3.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871242
5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3301372
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871244
5-benzyl-4,6-dioxo-3-phenyl-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271081
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871259
5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3744558
5-butyl-3-(carboxymethyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751548
5-butyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703944
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
5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3802213

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3301371) is 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(C)(C(=O)O)C2C1=O.
What is the InChIKey of 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is CMWPHBIYAFQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-4-16-28-23(29)20-21(24(28)30)26(2,25(31)32)27-22(20)19-14-12-18(13-15-19)11-10-17-8-6-5-7-9-17/h5-15,20-22,27H,3-4,16H2,1-2H3,(H,31,32).
What are the key properties of 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3301371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).