3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H21Cl3N2O4 — CID 3770892

IUPAC3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H21Cl3N2O4/c28-17-11-18(22(30)19(29)12-17)23-20-21(25(34)32(24(20)33)14-16-9-5-2-6-10-16)27(31-23,26(35)36)13-15-7-3-1-4-8-15/h1-12,20-21,23,31H,13-14H2,(H,35,36)
InChIKeyKVLYDHUKOLXUEW-UHFFFAOYSA-N
MW543.83 g/mol
LogP5.16
Rot. Bonds6

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

3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3770892) has the molecular formula C27H21Cl3N2O4 and a molecular weight of 543.83 g/mol. Its IUPAC name is 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3770892
Molecular FormulaC27H21Cl3N2O4
Molecular Weight543.83 g/mol
Exact Mass542.06
IUPAC Name3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H21Cl3N2O4/c28-17-11-18(22(30)19(29)12-17)23-20-21(25(34)32(24(20)33)14-16-9-5-2-6-10-16)27(31-23,26(35)36)13-15-7-3-1-4-8-15/h1-12,20-21,23,31H,13-14H2,(H,35,36)
InChIKeyKVLYDHUKOLXUEW-UHFFFAOYSA-N
XLogP5.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4165550
5-(4-acetylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4989879
5-(2-anilinoethyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5155541
5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4687025
methyl (1R,3R,3aS,6aR)-3,5-dibenzyl-1-(3-chlorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1487101
5-benzyl-3-(carboxymethyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3732783
(1S,3S,3aR,6aS)-5-benzyl-3-(2-carboxyethyl)-1-(2,4-dihydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124767464
5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703939
3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3724328
(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
(1S,3S,3aS,6aR)-5-benzyl-1-(5-bromo-2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99980435
3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3701558

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3770892) is 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is KVLYDHUKOLXUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N2O4/c28-17-11-18(22(30)19(29)12-17)23-20-21(25(34)32(24(20)33)14-16-9-5-2-6-10-16)27(31-23,26(35)36)13-15-7-3-1-4-8-15/h1-12,20-21,23,31H,13-14H2,(H,35,36).
What are the key properties of 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 543.83 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3770892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).