5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H26N2O4 — CID 3374082

IUPAC5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc(-c4ccccc4)cc3)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C24H26N2O4/c1-4-26-21(27)18-19(22(26)28)24(14(2)3,23(29)30)25-20(18)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18-20,25H,4H2,1-3H3,(H,29,30)
InChIKeyWHMSIBPHMJSEIL-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.10
Rot. Bonds5

About 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3374082) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3374082
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc(-c4ccccc4)cc3)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C24H26N2O4/c1-4-26-21(27)18-19(22(26)28)24(14(2)3,23(29)30)25-20(18)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18-20,25H,4H2,1-3H3,(H,29,30)
InChIKeyWHMSIBPHMJSEIL-UHFFFAOYSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3374082) is 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)C2C(c3ccc(-c4ccccc4)cc3)NC(C(=O)O)(C(C)C)C2C1=O.
What is the InChIKey of 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is WHMSIBPHMJSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-26-21(27)18-19(22(26)28)24(14(2)3,23(29)30)25-20(18)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18-20,25H,4H2,1-3H3,(H,29,30).
What are the key properties of 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3374082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).