[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate

C20H18O5 — CID 2315851

IUPAC[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate
SMILESCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIInChI=1S/C20H18O5/c1-3-24-20(23)18(14(2)21)13-15-9-11-17(12-10-15)25-19(22)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b18-13+
InChIKeySLTVINUBWFBHBB-QGOAFFKASA-N
MW338.36 g/mol
LogP3.44
Rot. Bonds6

About [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate

[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate (PubChem CID 2315851) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate
PubChem CID2315851
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate
SMILESCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIInChI=1S/C20H18O5/c1-3-24-20(23)18(14(2)21)13-15-9-11-17(12-10-15)25-19(22)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b18-13+
InChIKeySLTVINUBWFBHBB-QGOAFFKASA-N
XLogP3.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate (CID 2315851) is [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate is CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O.
What is the InChIKey of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate?
The InChIKey is SLTVINUBWFBHBB-QGOAFFKASA-N. The full InChI is InChI=1S/C20H18O5/c1-3-24-20(23)18(14(2)21)13-15-9-11-17(12-10-15)25-19(22)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b18-13+.
What are the key properties of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate?
[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate has a molecular weight of 338.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] benzoate is sourced from PubChem (CID 2315851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).