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

C24H24Cl2N2O5 — CID 4165550

IUPAC5-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
SMILESCC(C)CC1(C(=O)O)NC(c2cc(Cl)cc(Cl)c2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C24H24Cl2N2O5/c1-12(2)10-24(23(32)33)18-17(19(27-24)15-8-14(25)9-16(26)20(15)29)21(30)28(22(18)31)11-13-6-4-3-5-7-13/h3-9,12,17-19,27,29H,10-11H2,1-2H3,(H,32,33)
InChIKeyFNMUJZMCLRXZHS-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.01
Rot. Bonds6

About 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

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 (PubChem CID 4165550) has the molecular formula C24H24Cl2N2O5 and a molecular weight of 491.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID4165550
Molecular FormulaC24H24Cl2N2O5
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Name5-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
SMILESCC(C)CC1(C(=O)O)NC(c2cc(Cl)cc(Cl)c2O)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C24H24Cl2N2O5/c1-12(2)10-24(23(32)33)18-17(19(27-24)15-8-14(25)9-16(26)20(15)29)21(30)28(22(18)31)11-13-6-4-3-5-7-13/h3-9,12,17-19,27,29H,10-11H2,1-2H3,(H,32,33)
InChIKeyFNMUJZMCLRXZHS-UHFFFAOYSA-N
XLogP4.01
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.01
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1(C(=O)O)NC(c2cc(Cl)cc(Cl)c2O)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 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?
The InChIKey is FNMUJZMCLRXZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5/c1-12(2)10-24(23(32)33)18-17(19(27-24)15-8-14(25)9-16(26)20(15)29)21(30)28(22(18)31)11-13-6-4-3-5-7-13/h3-9,12,17-19,27,29H,10-11H2,1-2H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 491.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4165550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).