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

C23H23ClN2O6 — CID 3737952

IUPAC5-(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
SMILESCc1ccc(N2C(=O)C3C(c4cc(C)c(O)c(C)c4)NC(CO)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C23H23ClN2O6/c1-10-4-5-14(8-15(10)24)26-20(29)16-17(21(26)30)23(9-27,22(31)32)25-18(16)13-6-11(2)19(28)12(3)7-13/h4-8,16-18,25,27-28H,9H2,1-3H3,(H,31,32)
InChIKeyAKEIEJGMRHDYNP-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.24
Rot. Bonds4

About 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

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 (PubChem CID 3737952) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID3737952
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name5-(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
SMILESCc1ccc(N2C(=O)C3C(c4cc(C)c(O)c(C)c4)NC(CO)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C23H23ClN2O6/c1-10-4-5-14(8-15(10)24)26-20(29)16-17(21(26)30)23(9-27,22(31)32)25-18(16)13-6-11(2)19(28)12(3)7-13/h4-8,16-18,25,27-28H,9H2,1-3H3,(H,31,32)
InChIKeyAKEIEJGMRHDYNP-UHFFFAOYSA-N
XLogP2.24
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-(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
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
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
5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3713512
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
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
3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3513460
3-[3-(carbamoylamino)propyl]-5-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3714218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C3C(c4cc(C)c(O)c(C)c4)NC(CO)(C(=O)O)C3C2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is AKEIEJGMRHDYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-10-4-5-14(8-15(10)24)26-20(29)16-17(21(26)30)23(9-27,22(31)32)25-18(16)13-6-11(2)19(28)12(3)7-13/h4-8,16-18,25,27-28H,9H2,1-3H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 458.90 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3737952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).