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

C21H19BrN2O5 — CID 3774427

IUPAC3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NC(Cc2ccccc2)(C(=O)O)C2C(=O)NC(=O)C12
InChIInChI=1S/C21H19BrN2O5/c1-29-14-8-7-12(22)9-13(14)17-15-16(19(26)23-18(15)25)21(24-17,20(27)28)10-11-5-3-2-4-6-11/h2-9,15-17,24H,10H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyXFHXCCNGVIHAGO-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.06
Rot. Bonds5

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

3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3774427) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3774427
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NC(Cc2ccccc2)(C(=O)O)C2C(=O)NC(=O)C12
InChIInChI=1S/C21H19BrN2O5/c1-29-14-8-7-12(22)9-13(14)17-15-16(19(26)23-18(15)25)21(24-17,20(27)28)10-11-5-3-2-4-6-11/h2-9,15-17,24H,10H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyXFHXCCNGVIHAGO-UHFFFAOYSA-N
XLogP2.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3667122
3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985489
1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3669433
1-(2,5-dimethylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3524918
1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3669437
5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3298598
(1R,3R,3aS,6aS)-3-benzyl-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7319684
(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100893238
3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3335380
3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4000294
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985563
3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3508911

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3774427) is 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(Cc2ccccc2)(C(=O)O)C2C(=O)NC(=O)C12.
What is the InChIKey of 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XFHXCCNGVIHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-29-14-8-7-12(22)9-13(14)17-15-16(19(26)23-18(15)25)21(24-17,20(27)28)10-11-5-3-2-4-6-11/h2-9,15-17,24H,10H2,1H3,(H,27,28)(H,23,25,26).
What are the key properties of 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-1-(5-bromo-2-methoxyphenyl)-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 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3774427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).