ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate

C15H16O5 — CID 59915507

IUPACethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(C(C)=O)=C(\O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H16O5/c1-4-20-15(19)13(10(3)17)14(18)12-7-5-11(6-8-12)9(2)16/h5-8,18H,4H2,1-3H3/b14-13-
InChIKeyXTBFIDMIRJSQII-YPKPFQOOSA-N
MW276.29 g/mol
LogP2.31
Rot. Bonds5

About ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate

ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate (PubChem CID 59915507) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
PubChem CID59915507
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Nameethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(C(C)=O)=C(\O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H16O5/c1-4-20-15(19)13(10(3)17)14(18)12-7-5-11(6-8-12)9(2)16/h5-8,18H,4H2,1-3H3/b14-13-
InChIKeyXTBFIDMIRJSQII-YPKPFQOOSA-N
XLogP2.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl 3-[(E)-2-ethoxycarbonyl-1-hydroxy-3-oxobut-1-enyl]benzoate
CID 54724656
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate
CID 54716242
(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
CID 139651231
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
ethyl 2-(4-acetylphenyl)-3-oxobutanoate
CID 16663890

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate (CID 59915507) is ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate is CCOC(=O)/C(C(C)=O)=C(\O)c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate?
The InChIKey is XTBFIDMIRJSQII-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H16O5/c1-4-20-15(19)13(10(3)17)14(18)12-7-5-11(6-8-12)9(2)16/h5-8,18H,4H2,1-3H3/b14-13-.
What are the key properties of ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate has a molecular weight of 276.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate is sourced from PubChem (CID 59915507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).