ethyl 2-benzoyl-3-ethoxybut-2-enoate

C15H18O4 — CID 54223445

IUPACethyl 2-benzoyl-3-ethoxybut-2-enoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)=C(C)OCC
InChIInChI=1S/C15H18O4/c1-4-18-11(3)13(15(17)19-5-2)14(16)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyQEFFXMBUAFUXNQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-benzoyl-3-ethoxybut-2-enoate

ethyl 2-benzoyl-3-ethoxybut-2-enoate (PubChem CID 54223445) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-ethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-ethoxybut-2-enoate
PubChem CID54223445
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-benzoyl-3-ethoxybut-2-enoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)=C(C)OCC
InChIInChI=1S/C15H18O4/c1-4-18-11(3)13(15(17)19-5-2)14(16)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyQEFFXMBUAFUXNQ-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
CID 134974701
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3-ethoxybut-2-enoate?
The IUPAC name of ethyl 2-benzoyl-3-ethoxybut-2-enoate (CID 54223445) is ethyl 2-benzoyl-3-ethoxybut-2-enoate.
What is the SMILES notation for ethyl 2-benzoyl-3-ethoxybut-2-enoate?
The canonical SMILES for ethyl 2-benzoyl-3-ethoxybut-2-enoate is CCOC(=O)C(C(=O)c1ccccc1)=C(C)OCC.
What is the InChIKey of ethyl 2-benzoyl-3-ethoxybut-2-enoate?
The InChIKey is QEFFXMBUAFUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-18-11(3)13(15(17)19-5-2)14(16)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-benzoyl-3-ethoxybut-2-enoate?
ethyl 2-benzoyl-3-ethoxybut-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-ethoxybut-2-enoate is sourced from PubChem (CID 54223445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).