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

C27H32N2O6 — CID 3786902

IUPAC5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3cc(C)c(O)c(C)c3)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C27H32N2O6/c1-6-16-9-8-10-17(7-2)22(16)29-24(32)19-20(25(29)33)27(15(5)30,26(34)35)28-21(19)18-11-13(3)23(31)14(4)12-18/h8-12,15,19-21,28,30-31H,6-7H2,1-5H3,(H,34,35)
InChIKeyCISQYDHWPPKKTJ-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.79
Rot. Bonds6

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

5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3786902) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3786902
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3cc(C)c(O)c(C)c3)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C27H32N2O6/c1-6-16-9-8-10-17(7-2)22(16)29-24(32)19-20(25(29)33)27(15(5)30,26(34)35)28-21(19)18-11-13(3)23(31)14(4)12-18/h8-12,15,19-21,28,30-31H,6-7H2,1-5H3,(H,34,35)
InChIKeyCISQYDHWPPKKTJ-UHFFFAOYSA-N
XLogP2.79
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

5-(2,6-diethylphenyl)-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3780898
5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5005408
3-butan-2-yl-5-(2,6-diethylphenyl)-1-(2-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5171238
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778052
5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3733938
1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3784716
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
1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3851284
5-(2,6-diethylphenyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3399127
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3786902) is 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-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)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3cc(C)c(O)c(C)c3)NC(C(=O)O)(C(C)O)C2C1=O.
What is the InChIKey of 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is CISQYDHWPPKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-6-16-9-8-10-17(7-2)22(16)29-24(32)19-20(25(29)33)27(15(5)30,26(34)35)28-21(19)18-11-13(3)23(31)14(4)12-18/h8-12,15,19-21,28,30-31H,6-7H2,1-5H3,(H,34,35).
What are the key properties of 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3786902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).