ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate

C17H20O5 — CID 169481133

IUPACethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)C=Cc1ccc(C(=O)CCC(=O)OCC)cc1
InChIInChI=1S/C17H20O5/c1-3-21-16(19)11-7-13-5-8-14(9-6-13)15(18)10-12-17(20)22-4-2/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyXQPXFPSZDIPRGZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.79
Rot. Bonds8

About ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate

ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate (PubChem CID 169481133) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
PubChem CID169481133
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)C=Cc1ccc(C(=O)CCC(=O)OCC)cc1
InChIInChI=1S/C17H20O5/c1-3-21-16(19)11-7-13-5-8-14(9-6-13)15(18)10-12-17(20)22-4-2/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyXQPXFPSZDIPRGZ-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169462686
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate (CID 169481133) is ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate is CCOC(=O)C=Cc1ccc(C(=O)CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate?
The InChIKey is XQPXFPSZDIPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-21-16(19)11-7-13-5-8-14(9-6-13)15(18)10-12-17(20)22-4-2/h5-9,11H,3-4,10,12H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate?
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate has a molecular weight of 304.34 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 169481133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).