ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate

C21H27NO4 — CID 169092059

IUPACethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
SMILESCCOC(=O)CCCCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H27NO4/c1-2-26-20(24)13-9-4-3-5-10-14-22-19(23)16-18(21(22)25)15-17-11-7-6-8-12-17/h6-8,11-12,15H,2-5,9-10,13-14,16H2,1H3/b18-15+
InChIKeyOLABTYGJZYFDHK-OBGWFSINSA-N
MW357.45 g/mol
LogP3.73
Rot. Bonds10

About ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate

ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate (PubChem CID 169092059) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate.

Molecular Properties

Compound Nameethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
PubChem CID169092059
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
SMILESCCOC(=O)CCCCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C21H27NO4/c1-2-26-20(24)13-9-4-3-5-10-14-22-19(23)16-18(21(22)25)15-17-11-7-6-8-12-17/h6-8,11-12,15H,2-5,9-10,13-14,16H2,1H3/b18-15+
InChIKeyOLABTYGJZYFDHK-OBGWFSINSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-[(3E)-3-[(3-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoate
CID 169092122
3-benzylidene-1-ethylpyrrolidine-2,5-dione
CID 75089434
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 2-[(3E)-3-[(3,4-dichlorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetate
CID 110458185
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
N-hydroxy-7-[(3E)-3-[(2-hydroxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanamide
CID 169092075
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196065
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196030

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate?
The IUPAC name of ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate (CID 169092059) is ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate.
What is the SMILES notation for ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate?
The canonical SMILES for ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate is CCOC(=O)CCCCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O.
What is the InChIKey of ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate?
The InChIKey is OLABTYGJZYFDHK-OBGWFSINSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-26-20(24)13-9-4-3-5-10-14-22-19(23)16-18(21(22)25)15-17-11-7-6-8-12-17/h6-8,11-12,15H,2-5,9-10,13-14,16H2,1H3/b18-15+.
What are the key properties of ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate?
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate has a molecular weight of 357.45 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate is sourced from PubChem (CID 169092059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).