ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H26N2O6 — CID 3217352

IUPACethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(CC)NC(c2ccc(OC)cc2OC)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C20H26N2O6/c1-6-20(19(25)28-7-2)15-14(17(23)22(3)18(15)24)16(21-20)12-9-8-11(26-4)10-13(12)27-5/h8-10,14-16,21H,6-7H2,1-5H3
InChIKeyJKYZFIFYKWBAIX-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.29
Rot. Bonds6

About ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217352) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217352
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(CC)NC(c2ccc(OC)cc2OC)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C20H26N2O6/c1-6-20(19(25)28-7-2)15-14(17(23)22(3)18(15)24)16(21-20)12-9-8-11(26-4)10-13(12)27-5/h8-10,14-16,21H,6-7H2,1-5H3
InChIKeyJKYZFIFYKWBAIX-UHFFFAOYSA-N
XLogP1.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217352) is ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(CC)NC(c2ccc(OC)cc2OC)C2C(=O)N(C)C(=O)C21.
What is the InChIKey of ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JKYZFIFYKWBAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-6-20(19(25)28-7-2)15-14(17(23)22(3)18(15)24)16(21-20)12-9-8-11(26-4)10-13(12)27-5/h8-10,14-16,21H,6-7H2,1-5H3.
What are the key properties of ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).