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

C22H21BrN2O5 — CID 5100090

IUPAC1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4cc(Br)ccc4O)NC(C)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C22H21BrN2O5/c1-3-11-4-7-13(8-5-11)25-19(27)16-17(20(25)28)22(2,21(29)30)24-18(16)14-10-12(23)6-9-15(14)26/h4-10,16-18,24,26H,3H2,1-2H3,(H,29,30)
InChIKeyYIRNOHVHXXNZFZ-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.01
Rot. Bonds4

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

1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5100090) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-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-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5100090
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4cc(Br)ccc4O)NC(C)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C22H21BrN2O5/c1-3-11-4-7-13(8-5-11)25-19(27)16-17(20(25)28)22(2,21(29)30)24-18(16)14-10-12(23)6-9-15(14)26/h4-10,16-18,24,26H,3H2,1-2H3,(H,29,30)
InChIKeyYIRNOHVHXXNZFZ-UHFFFAOYSA-N
XLogP3.01
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.01
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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Related Compounds

(1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98397720
(1S,3S,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-methyl-5-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99735932
(1R,3S,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(4-bromophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98061426
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5100096
(1R,3S,3aR,6aS)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291254
(1S,3S,3aR,6aR)-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124820279
5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3812037
(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26518715
1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3772630
(1R,3S,3aS,6aR)-5-benzyl-1-(5-chloro-2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 1260048
(1R,3S,3aS,6aS)-5-(4-ethylphenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774915

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-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-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5100090) is 1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4cc(Br)ccc4O)NC(C)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is YIRNOHVHXXNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-3-11-4-7-13(8-5-11)25-19(27)16-17(20(25)28)22(2,21(29)30)24-18(16)14-10-12(23)6-9-15(14)26/h4-10,16-18,24,26H,3H2,1-2H3,(H,29,30).
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 473.32 g/mol, XLogP of 3.01, 4 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-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5100090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).