ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate

C12H12O4 — CID 3863165

IUPACethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3
InChIKeySWNRXWPGFWYCQK-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.72
Rot. Bonds4

About ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate

ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate (PubChem CID 3863165) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
PubChem CID3863165
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Nameethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3
InChIKeySWNRXWPGFWYCQK-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 86632809
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate;bis((Z)-4-hydroxy-4-phenylbut-3-en-2-one);iron
CID 91872950
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate (CID 3863165) is ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate is CCOC(=O)C(=O)C=C(O)c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate?
The InChIKey is SWNRXWPGFWYCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-8,13H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate?
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate has a molecular weight of 220.22 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 3863165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).