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

C21H19BrN2O5 — CID 4213772

IUPAC1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cccc(N2C(=O)C3C(c4cc(Br)ccc4O)NC(C)(C(=O)O)C3C2=O)c1
InChIInChI=1S/C21H19BrN2O5/c1-10-4-3-5-12(8-10)24-18(26)15-16(19(24)27)21(2,20(28)29)23-17(15)13-9-11(22)6-7-14(13)25/h3-9,15-17,23,25H,1-2H3,(H,28,29)
InChIKeyMSTLQCTUYIPCSA-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.76
Rot. Bonds3

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

1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4213772) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4213772
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1cccc(N2C(=O)C3C(c4cc(Br)ccc4O)NC(C)(C(=O)O)C3C2=O)c1
InChIInChI=1S/C21H19BrN2O5/c1-10-4-3-5-12(8-10)24-18(26)15-16(19(24)27)21(2,20(28)29)23-17(15)13-9-11(22)6-7-14(13)25/h3-9,15-17,23,25H,1-2H3,(H,28,29)
InChIKeyMSTLQCTUYIPCSA-UHFFFAOYSA-N
XLogP2.76
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.76
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)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4213772) is 1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-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)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1cccc(N2C(=O)C3C(c4cc(Br)ccc4O)NC(C)(C(=O)O)C3C2=O)c1.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is MSTLQCTUYIPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-10-4-3-5-12(8-10)24-18(26)15-16(19(24)27)21(2,20(28)29)23-17(15)13-9-11(22)6-7-14(13)25/h3-9,15-17,23,25H,1-2H3,(H,28,29).
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 459.30 g/mol, XLogP of 2.76, 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)-3-methyl-5-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4213772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).