ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate

C23H31NO4 — CID 20801282

IUPACethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C=C/C(=O)Cc1ccccc1
InChIInChI=1S/C23H31NO4/c1-2-28-23(27)12-8-3-4-9-17-24-20(14-16-22(24)26)13-15-21(25)18-19-10-6-5-7-11-19/h5-7,10-11,13,15,20H,2-4,8-9,12,14,16-18H2,1H3/b15-13+
InChIKeyFRQUIBIIJSBKMF-FYWRMAATSA-N
MW385.50 g/mol
LogP3.86
Rot. Bonds12

About ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate

ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate (PubChem CID 20801282) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
PubChem CID20801282
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Nameethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1/C=C/C(=O)Cc1ccccc1
InChIInChI=1S/C23H31NO4/c1-2-28-23(27)12-8-3-4-9-17-24-20(14-16-22(24)26)13-15-21(25)18-19-10-6-5-7-11-19/h5-7,10-11,13,15,20H,2-4,8-9,12,14,16-18H2,1H3/b15-13+
InChIKeyFRQUIBIIJSBKMF-FYWRMAATSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.86
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate (CID 20801282) is ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CCC1/C=C/C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate?
The InChIKey is FRQUIBIIJSBKMF-FYWRMAATSA-N. The full InChI is InChI=1S/C23H31NO4/c1-2-28-23(27)12-8-3-4-9-17-24-20(14-16-22(24)26)13-15-21(25)18-19-10-6-5-7-11-19/h5-7,10-11,13,15,20H,2-4,8-9,12,14,16-18H2,1H3/b15-13+.
What are the key properties of ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate?
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate has a molecular weight of 385.50 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 20801282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).