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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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).