3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate

C15H14NO5- — CID 6994913

IUPAC3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate
SMILESCOc1ccc(/C=C2\CN(CCC(=O)[O-])C(=O)C2=O)cc1
InChIInChI=1S/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/p-1/b11-8+
InChIKeyFFZFOPJYTBRNAG-DHZHZOJOSA-M
MW288.28 g/mol
LogP-0.37
Rot. Bonds5

About 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate

3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate (PubChem CID 6994913) has the molecular formula C15H14NO5- and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate
PubChem CID6994913
Molecular FormulaC15H14NO5-
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate
SMILESCOc1ccc(/C=C2\CN(CCC(=O)[O-])C(=O)C2=O)cc1
InChIInChI=1S/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/p-1/b11-8+
InChIKeyFFZFOPJYTBRNAG-DHZHZOJOSA-M
XLogP-0.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093
3-[(4E)-4-benzylidene-2,3-dioxopyrrolidin-1-yl]propanoate
CID 6994910
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
4-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]benzoic acid
CID 54600184
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 21116230
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
3-[(4-methoxyphenyl)methylidene]-5-methylidenepiperidin-4-one
CID 174799833
[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
CID 11101254

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate (CID 6994913) is 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate is COc1ccc(/C=C2\CN(CCC(=O)[O-])C(=O)C2=O)cc1.
What is the InChIKey of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is FFZFOPJYTBRNAG-DHZHZOJOSA-M. The full InChI is InChI=1S/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/p-1/b11-8+.
What are the key properties of 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate?
3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 288.28 g/mol, XLogP of -0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 6994913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).