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

C22H21ClN2O5 — CID 4023775

IUPAC5-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C22H21ClN2O5/c1-2-10-22(21(29)30)17-16(18(24-22)14-8-3-4-9-15(14)26)19(27)25(20(17)28)13-7-5-6-12(23)11-13/h3-9,11,16-18,24,26H,2,10H2,1H3,(H,29,30)
InChIKeyNKFNYMLSWOYBRB-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.12
Rot. Bonds5

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

5-(3-chlorophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4023775) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4023775
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name5-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C22H21ClN2O5/c1-2-10-22(21(29)30)17-16(18(24-22)14-8-3-4-9-15(14)26)19(27)25(20(17)28)13-7-5-6-12(23)11-13/h3-9,11,16-18,24,26H,2,10H2,1H3,(H,29,30)
InChIKeyNKFNYMLSWOYBRB-UHFFFAOYSA-N
XLogP3.12
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.12
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-(3-chlorophenyl)-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-(3-chlorophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4023775) is 5-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)C21.
What is the InChIKey of 5-(3-chlorophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NKFNYMLSWOYBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-2-10-22(21(29)30)17-16(18(24-22)14-8-3-4-9-15(14)26)19(27)25(20(17)28)13-7-5-6-12(23)11-13/h3-9,11,16-18,24,26H,2,10H2,1H3,(H,29,30).
What are the key properties of 5-(3-chlorophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(3-chlorophenyl)-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 428.87 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-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 4023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).