ethyl 2-benzylidene-4-methoxy-3-oxobutanoate

C14H16O4 — CID 54573207

IUPACethyl 2-benzylidene-4-methoxy-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccccc1)C(=O)COC
InChIInChI=1S/C14H16O4/c1-3-18-14(16)12(13(15)10-17-2)9-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
InChIKeyZYTSGZZSLWDLHM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.85
Rot. Bonds6

About ethyl 2-benzylidene-4-methoxy-3-oxobutanoate

ethyl 2-benzylidene-4-methoxy-3-oxobutanoate (PubChem CID 54573207) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-benzylidene-4-methoxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzylidene-4-methoxy-3-oxobutanoate
PubChem CID54573207
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-benzylidene-4-methoxy-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccccc1)C(=O)COC
InChIInChI=1S/C14H16O4/c1-3-18-14(16)12(13(15)10-17-2)9-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
InChIKeyZYTSGZZSLWDLHM-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
CID 174971143
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylidene-4-methoxy-3-oxobutanoate?
The IUPAC name of ethyl 2-benzylidene-4-methoxy-3-oxobutanoate (CID 54573207) is ethyl 2-benzylidene-4-methoxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzylidene-4-methoxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzylidene-4-methoxy-3-oxobutanoate is CCOC(=O)C(=Cc1ccccc1)C(=O)COC.
What is the InChIKey of ethyl 2-benzylidene-4-methoxy-3-oxobutanoate?
The InChIKey is ZYTSGZZSLWDLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-14(16)12(13(15)10-17-2)9-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-benzylidene-4-methoxy-3-oxobutanoate?
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate has a molecular weight of 248.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylidene-4-methoxy-3-oxobutanoate is sourced from PubChem (CID 54573207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).