ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate

C21H27NO5 — CID 169092122

IUPACethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C/C(=C\c2cccc(OC)c2)C1=O
InChIInChI=1S/C21H27NO5/c1-3-27-20(24)11-6-4-5-7-12-22-19(23)15-17(21(22)25)13-16-9-8-10-18(14-16)26-2/h8-10,13-14H,3-7,11-12,15H2,1-2H3/b17-13+
InChIKeyXSYXWZPJPIRKPX-GHRIWEEISA-N
MW373.45 g/mol
LogP3.35
Rot. Bonds10

About ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate

ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate (PubChem CID 169092122) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
PubChem CID169092122
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nameethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C/C(=C\c2cccc(OC)c2)C1=O
InChIInChI=1S/C21H27NO5/c1-3-27-20(24)11-6-4-5-7-12-22-19(23)15-17(21(22)25)13-16-9-8-10-18(14-16)26-2/h8-10,13-14H,3-7,11-12,15H2,1-2H3/b17-13+
InChIKeyXSYXWZPJPIRKPX-GHRIWEEISA-N
XLogP3.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[3-[(3-iodophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 175448664
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196199
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate
CID 110458185
N-hydroxy-7-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanamide
CID 169092062
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
CID 175343436
methyl 3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172927

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate (CID 169092122) is ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)C/C(=C\c2cccc(OC)c2)C1=O.
What is the InChIKey of ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
The InChIKey is XSYXWZPJPIRKPX-GHRIWEEISA-N. The full InChI is InChI=1S/C21H27NO5/c1-3-27-20(24)11-6-4-5-7-12-22-19(23)15-17(21(22)25)13-16-9-8-10-18(14-16)26-2/h8-10,13-14H,3-7,11-12,15H2,1-2H3/b17-13+.
What are the key properties of ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate has a molecular weight of 373.45 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 169092122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).