3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione

C20H20N2O4 — CID 142967484

IUPAC3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione
SMILESCCC1=C(/C=C2\CC(=O)N(c3ccc(C)c(C)c3)C2=O)C(=O)N(C)C1=O
InChIInChI=1S/C20H20N2O4/c1-5-15-16(20(26)21(4)19(15)25)9-13-10-17(23)22(18(13)24)14-7-6-11(2)12(3)8-14/h6-9H,5,10H2,1-4H3/b13-9+
InChIKeyBYODZJLZFISOCU-UKTHLTGXSA-N
MW352.39 g/mol
LogP2.20
Rot. Bonds3

About 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione

3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione (PubChem CID 142967484) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione
PubChem CID142967484
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione
SMILESCCC1=C(/C=C2\CC(=O)N(c3ccc(C)c(C)c3)C2=O)C(=O)N(C)C1=O
InChIInChI=1S/C20H20N2O4/c1-5-15-16(20(26)21(4)19(15)25)9-13-10-17(23)22(18(13)24)14-7-6-11(2)12(3)8-14/h6-9H,5,10H2,1-4H3/b13-9+
InChIKeyBYODZJLZFISOCU-UKTHLTGXSA-N
XLogP2.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione (CID 142967484) is 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione is CCC1=C(/C=C2\CC(=O)N(c3ccc(C)c(C)c3)C2=O)C(=O)N(C)C1=O.
What is the InChIKey of 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione?
The InChIKey is BYODZJLZFISOCU-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-5-15-16(20(26)21(4)19(15)25)9-13-10-17(23)22(18(13)24)14-7-6-11(2)12(3)8-14/h6-9H,5,10H2,1-4H3/b13-9+.
What are the key properties of 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione?
3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-ylidene]methyl]-4-ethyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 142967484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).