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

C22H24N2O5 — CID 646729

IUPACmethyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C22H24N2O5/c1-4-11-22(21(27)28-3)17-16(18(23-22)15-6-5-12-29-15)19(25)24(20(17)26)14-9-7-13(2)8-10-14/h5-10,12,16-18,23H,4,11H2,1-3H3
InChIKeyJPAYKFOGOBDDJL-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.75
Rot. Bonds5

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

methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 646729) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID646729
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C22H24N2O5/c1-4-11-22(21(27)28-3)17-16(18(23-22)15-6-5-12-29-15)19(25)24(20(17)26)14-9-7-13(2)8-10-14/h5-10,12,16-18,23H,4,11H2,1-3H3
InChIKeyJPAYKFOGOBDDJL-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 methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 646729) is methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21.
What is the InChIKey of methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JPAYKFOGOBDDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-11-22(21(27)28-3)17-16(18(23-22)15-6-5-12-29-15)19(25)24(20(17)26)14-9-7-13(2)8-10-14/h5-10,12,16-18,23H,4,11H2,1-3H3.
What are the key properties of methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-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 methyl 1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 646729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).