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

C18H20N2O4 — CID 3864005

IUPAC4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)NC(C=Cc2ccccc2)C2C(=O)NC(=O)C21
InChIInChI=1S/C18H20N2O4/c1-10(2)18(17(23)24)14-13(15(21)19-16(14)22)12(20-18)9-8-11-6-4-3-5-7-11/h3-10,12-14,20H,1-2H3,(H,23,24)(H,19,21,22)
InChIKeyHLWQXYJMOKOBTG-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.04
Rot. Bonds4

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

4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3864005) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3864005
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)NC(C=Cc2ccccc2)C2C(=O)NC(=O)C21
InChIInChI=1S/C18H20N2O4/c1-10(2)18(17(23)24)14-13(15(21)19-16(14)22)12(20-18)9-8-11-6-4-3-5-7-11/h3-10,12-14,20H,1-2H3,(H,23,24)(H,19,21,22)
InChIKeyHLWQXYJMOKOBTG-UHFFFAOYSA-N
XLogP1.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
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 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3864005) is 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)C1(C(=O)O)NC(C=Cc2ccccc2)C2C(=O)NC(=O)C21.
What is the InChIKey of 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is HLWQXYJMOKOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-10(2)18(17(23)24)14-13(15(21)19-16(14)22)12(20-18)9-8-11-6-4-3-5-7-11/h3-10,12-14,20H,1-2H3,(H,23,24)(H,19,21,22).
What are the key properties of 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-1-(2-phenylethenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3864005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).