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

C20H21Cl3N2O4 — CID 3809971

IUPAC5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cc(Cl)cc(Cl)c2Cl)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C20H21Cl3N2O4/c1-20(19(28)29)14-13(16(24-20)11-7-9(21)8-12(22)15(11)23)17(26)25(18(14)27)10-5-3-2-4-6-10/h7-8,10,13-14,16,24H,2-6H2,1H3,(H,28,29)
InChIKeyRKAIVVWDBHTESR-UHFFFAOYSA-N
MW459.76 g/mol
LogP4.07
Rot. Bonds3

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

5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3809971) has the molecular formula C20H21Cl3N2O4 and a molecular weight of 459.76 g/mol. Its IUPAC name is 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3809971
Molecular FormulaC20H21Cl3N2O4
Molecular Weight459.76 g/mol
Exact Mass458.06
IUPAC Name5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC1(C(=O)O)NC(c2cc(Cl)cc(Cl)c2Cl)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C20H21Cl3N2O4/c1-20(19(28)29)14-13(16(24-20)11-7-9(21)8-12(22)15(11)23)17(26)25(18(14)27)10-5-3-2-4-6-10/h7-8,10,13-14,16,24H,2-6H2,1H3,(H,28,29)
InChIKeyRKAIVVWDBHTESR-UHFFFAOYSA-N
XLogP4.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 54.07
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-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
1-(5-chloro-2-hydroxyphenyl)-5-cyclohexyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3332738
1-(3-bromo-4,5-dimethoxyphenyl)-5-cyclohexyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5103165
(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
1-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751211
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
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
(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
(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
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
5-cyclohexyl-1-(3-methylphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3796143
5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3833385

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3809971) is 5-cyclohexyl-3-methyl-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 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC1(C(=O)O)NC(c2cc(Cl)cc(Cl)c2Cl)C2C(=O)N(C3CCCCC3)C(=O)C21.
What is the InChIKey of 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RKAIVVWDBHTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O4/c1-20(19(28)29)14-13(16(24-20)11-7-9(21)8-12(22)15(11)23)17(26)25(18(14)27)10-5-3-2-4-6-10/h7-8,10,13-14,16,24H,2-6H2,1H3,(H,28,29).
What are the key properties of 5-cyclohexyl-3-methyl-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-cyclohexyl-3-methyl-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 459.76 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-methyl-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 3809971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).