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

C20H16BrClN2O5 — CID 4148956

IUPAC1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C20H16BrClN2O5/c1-20(19(28)29)15-14(16(23-20)12-7-9(21)5-6-13(12)25)17(26)24(18(15)27)11-4-2-3-10(22)8-11/h2-8,14-16,23,25H,1H3,(H,28,29)
InChIKeyKDZAPOPKRQNTCS-UHFFFAOYSA-N
MW479.71 g/mol
LogP3.10
Rot. Bonds3

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

1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4148956) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4148956
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C20H16BrClN2O5/c1-20(19(28)29)15-14(16(23-20)12-7-9(21)5-6-13(12)25)17(26)24(18(15)27)11-4-2-3-10(22)8-11/h2-8,14-16,23,25H,1H3,(H,28,29)
InChIKeyKDZAPOPKRQNTCS-UHFFFAOYSA-N
XLogP3.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 53.10
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 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4148956) is 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is KDZAPOPKRQNTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-20(19(28)29)15-14(16(23-20)12-7-9(21)5-6-13(12)25)17(26)24(18(15)27)11-4-2-3-10(22)8-11/h2-8,14-16,23,25H,1H3,(H,28,29).
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 479.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4148956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).