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

C22H22N2O5 — CID 3524918

IUPAC1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)NC(=O)C23)c1
InChIInChI=1S/C22H22N2O5/c1-11-3-4-12(2)15(9-11)18-16-17(20(27)23-19(16)26)22(24-18,21(28)29)10-13-5-7-14(25)8-6-13/h3-9,16-18,24-25H,10H2,1-2H3,(H,28,29)(H,23,26,27)
InChIKeyQLVBRFYESLDSPQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.61
Rot. Bonds4

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

1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3524918) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3524918
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(C)c(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)NC(=O)C23)c1
InChIInChI=1S/C22H22N2O5/c1-11-3-4-12(2)15(9-11)18-16-17(20(27)23-19(16)26)22(24-18,21(28)29)10-13-5-7-14(25)8-6-13/h3-9,16-18,24-25H,10H2,1-2H3,(H,28,29)(H,23,26,27)
InChIKeyQLVBRFYESLDSPQ-UHFFFAOYSA-N
XLogP1.61
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3524918) is 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(C)c(C2NC(Cc3ccc(O)cc3)(C(=O)O)C3C(=O)NC(=O)C23)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QLVBRFYESLDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-11-3-4-12(2)15(9-11)18-16-17(20(27)23-19(16)26)22(24-18,21(28)29)10-13-5-7-14(25)8-6-13/h3-9,16-18,24-25H,10H2,1-2H3,(H,28,29)(H,23,26,27).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3524918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).