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

C23H24N2O5 — CID 3580271

IUPAC5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C23H24N2O5/c1-2-12-23(22(29)30)18-17(19(24-23)15-10-6-7-11-16(15)26)20(27)25(21(18)28)13-14-8-4-3-5-9-14/h3-11,17-19,24,26H,2,12-13H2,1H3,(H,29,30)
InChIKeyQVVUVUFAZOMDEA-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.46
Rot. Bonds6

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

5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3580271) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3580271
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C23H24N2O5/c1-2-12-23(22(29)30)18-17(19(24-23)15-10-6-7-11-16(15)26)20(27)25(21(18)28)13-14-8-4-3-5-9-14/h3-11,17-19,24,26H,2,12-13H2,1H3,(H,29,30)
InChIKeyQVVUVUFAZOMDEA-UHFFFAOYSA-N
XLogP2.46
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3580271) is 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QVVUVUFAZOMDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-12-23(22(29)30)18-17(19(24-23)15-10-6-7-11-16(15)26)20(27)25(21(18)28)13-14-8-4-3-5-9-14/h3-11,17-19,24,26H,2,12-13H2,1H3,(H,29,30).
What are the key properties of 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3580271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).