5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H30N2O5 — CID 3832908

IUPAC5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4cc(C)ccc4C)NC(CC(C)C)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C27H30N2O5/c1-14(2)13-27(26(33)34)22-21(23(28-27)20-12-15(3)6-7-16(20)4)24(31)29(25(22)32)19-10-8-18(9-11-19)17(5)30/h6-12,14,21-23,28H,13H2,1-5H3,(H,33,34)
InChIKeyMPGFRKFKPWASDL-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.83
Rot. Bonds6

About 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3832908) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3832908
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4cc(C)ccc4C)NC(CC(C)C)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C27H30N2O5/c1-14(2)13-27(26(33)34)22-21(23(28-27)20-12-15(3)6-7-16(20)4)24(31)29(25(22)32)19-10-8-18(9-11-19)17(5)30/h6-12,14,21-23,28H,13H2,1-5H3,(H,33,34)
InChIKeyMPGFRKFKPWASDL-UHFFFAOYSA-N
XLogP3.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.83
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-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5000050
(1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98061426
(1S,3S,3aR,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124820279
(1S,3S,3aR,6aS)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767190
5-(2,6-diethylphenyl)-1-(2,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5000052
5-(4-acetylphenyl)-3-(carboxymethyl)-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3298415
5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781776
(1S,3S,3aS,6aS)-5-(3-chlorophenyl)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26501351
5-(4-acetylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4989879
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
5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3298598
5-(4-acetylphenyl)-3-butan-2-yl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3766385

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3832908) is 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4cc(C)ccc4C)NC(CC(C)C)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is MPGFRKFKPWASDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-14(2)13-27(26(33)34)22-21(23(28-27)20-12-15(3)6-7-16(20)4)24(31)29(25(22)32)19-10-8-18(9-11-19)17(5)30/h6-12,14,21-23,28H,13H2,1-5H3,(H,33,34).
What are the key properties of 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3832908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).