ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate

C17H20O6 — CID 54475293

IUPACethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
SMILESCCOC(=O)C(=Cc1ccccc1C(=O)OCC)C(=O)COC
InChIInChI=1S/C17H20O6/c1-4-22-16(19)13-9-7-6-8-12(13)10-14(15(18)11-21-3)17(20)23-5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyXLDJQDANDZSEEA-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.03
Rot. Bonds8

About ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate

ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate (PubChem CID 54475293) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
PubChem CID54475293
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Nameethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
SMILESCCOC(=O)C(=Cc1ccccc1C(=O)OCC)C(=O)COC
InChIInChI=1S/C17H20O6/c1-4-22-16(19)13-9-7-6-8-12(13)10-14(15(18)11-21-3)17(20)23-5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyXLDJQDANDZSEEA-UHFFFAOYSA-N
XLogP2.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
ethyl 2-(2,2-difluoroethenyl)benzoate
CID 121364500
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate
CID 15019346
ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54081147
ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
CID 57253712
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
ethyl (2E)-2-[(2-chlorophenyl)methylidene]-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
CID 11351209
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate?
The IUPAC name of ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate (CID 54475293) is ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate.
What is the SMILES notation for ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate?
The canonical SMILES for ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate is CCOC(=O)C(=Cc1ccccc1C(=O)OCC)C(=O)COC.
What is the InChIKey of ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate?
The InChIKey is XLDJQDANDZSEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-22-16(19)13-9-7-6-8-12(13)10-14(15(18)11-21-3)17(20)23-5-2/h6-10H,4-5,11H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate?
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate has a molecular weight of 320.34 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate is sourced from PubChem (CID 54475293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).