5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H28N2O4 — CID 3798223

IUPAC5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3cccc4ccccc34)NC(C)(C(=O)O)C2C1=O
InChIInChI=1S/C28H28N2O4/c1-4-16-11-8-12-17(5-2)24(16)30-25(31)21-22(26(30)32)28(3,27(33)34)29-23(21)20-15-9-13-18-10-6-7-14-19(18)20/h6-15,21-23,29H,4-5H2,1-3H3,(H,33,34)
InChIKeyFBDIEENAXRLWAJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.26
Rot. Bonds5

About 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3798223) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3798223
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3cccc4ccccc34)NC(C)(C(=O)O)C2C1=O
InChIInChI=1S/C28H28N2O4/c1-4-16-11-8-12-17(5-2)24(16)30-25(31)21-22(26(30)32)28(3,27(33)34)29-23(21)20-15-9-13-18-10-6-7-14-19(18)20/h6-15,21-23,29H,4-5H2,1-3H3,(H,33,34)
InChIKeyFBDIEENAXRLWAJ-UHFFFAOYSA-N
XLogP4.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

3-(4-Dimethylamino-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 653350
5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-o-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217478
5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-m-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217479
3-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217500
1-Methyl-4,6-dioxo-5-phenyl-3-m-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217509
1-Methyl-4,6-dioxo-5-phenyl-3-m-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 3217510
1-Methyl-4,6-dioxo-5-phenyl-3-o-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217507
3-(2-Fluoro-phenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217512
1-Hydroxymethyl-4,6-dioxo-5-phenyl-3-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217532
Methyl 1-(2-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217533
methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 134955726
methyl (1S,3S,3aS,6aR)-4,6-dioxo-1,3,5-triphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 13240775

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3798223) is 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3cccc4ccccc34)NC(C)(C(=O)O)C2C1=O.
What is the InChIKey of 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FBDIEENAXRLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-4-16-11-8-12-17(5-2)24(16)30-25(31)21-22(26(30)32)28(3,27(33)34)29-23(21)20-15-9-13-18-10-6-7-14-19(18)20/h6-15,21-23,29H,4-5H2,1-3H3,(H,33,34).
What are the key properties of 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3798223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).