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

C18H24ClNO4 — CID 5386796

IUPACethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride
SMILESCCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1.Cl
InChIInChI=1S/C18H23NO4.ClH/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;1H/b16-14-;
InChIKeyXLHSAXPAXFBULF-ULQCMBKMSA-N
MW353.85 g/mol
LogP2.35
Rot. Bonds7

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

ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride (PubChem CID 5386796) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride
PubChem CID5386796
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Nameethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride
SMILESCCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1.Cl
InChIInChI=1S/C18H23NO4.ClH/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;1H/b16-14-;
InChIKeyXLHSAXPAXFBULF-ULQCMBKMSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.35
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'}

Analyze ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride?
The IUPAC name of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride (CID 5386796) is ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride.
What is the SMILES notation for ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride?
The canonical SMILES for ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride is CCOC(=O)/C(=C\c1ccccc1)C(=O)CCN1CCOCC1.Cl.
What is the InChIKey of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride?
The InChIKey is XLHSAXPAXFBULF-ULQCMBKMSA-N. The full InChI is InChI=1S/C18H23NO4.ClH/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;1H/b16-14-;.
What are the key properties of ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride?
ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 2.35, 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;hydrochloride is sourced from PubChem (CID 5386796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).