ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate

C18H23NO4 — CID 5386797

IUPACethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate
SMILESCCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1
InChIInChI=1S/C18H23NO4/c1-2-23-18(21)16(14-15-6-4-3-5-7-15)17(20)8-9-19-10-12-22-13-11-19/h3-7,14H,2,8-13H2,1H3/b16-14-
InChIKeyQDCBAAMRZGQZTF-PEZBUJJGSA-N
MW317.39 g/mol
LogP1.92
Rot. Bonds7

About ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate

ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate (PubChem CID 5386797) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate
PubChem CID5386797
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate
SMILESCCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1
InChIInChI=1S/C18H23NO4/c1-2-23-18(21)16(14-15-6-4-3-5-7-15)17(20)8-9-19-10-12-22-13-11-19/h3-7,14H,2,8-13H2,1H3/b16-14-
InChIKeyQDCBAAMRZGQZTF-PEZBUJJGSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate?
The IUPAC name of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate (CID 5386797) is ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate.
What is the SMILES notation for ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate?
The canonical SMILES for ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate is CCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1.
What is the InChIKey of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate?
The InChIKey is QDCBAAMRZGQZTF-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-23-18(21)16(14-15-6-4-3-5-7-15)17(20)8-9-19-10-12-22-13-11-19/h3-7,14H,2,8-13H2,1H3/b16-14-.
What are the key properties of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate?
ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate has a molecular weight of 317.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate is sourced from PubChem (CID 5386797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).