ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H24N2O5 — CID 650263

IUPACethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C22H24N2O5/c1-4-22(21(27)28-5-2)17-16(18(23-22)15-7-6-12-29-15)19(25)24(20(17)26)14-10-8-13(3)9-11-14/h6-12,16-18,23H,4-5H2,1-3H3
InChIKeyYIKURKMRWAQOKN-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.75
Rot. Bonds5

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

ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 650263) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID650263
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C22H24N2O5/c1-4-22(21(27)28-5-2)17-16(18(23-22)15-7-6-12-29-15)19(25)24(20(17)26)14-10-8-13(3)9-11-14/h6-12,16-18,23H,4-5H2,1-3H3
InChIKeyYIKURKMRWAQOKN-UHFFFAOYSA-N
XLogP2.75
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 650263) is ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21.
What is the InChIKey of ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YIKURKMRWAQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-22(21(27)28-5-2)17-16(18(23-22)15-7-6-12-29-15)19(25)24(20(17)26)14-10-8-13(3)9-11-14/h6-12,16-18,23H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 650263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).