ethyl 4-(1-acetamidoethenyl)benzoate

C13H15NO3 — CID 135001742

IUPACethyl 4-(1-acetamidoethenyl)benzoate
SMILESC=C(NC(C)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H15NO3/c1-4-17-13(16)12-7-5-11(6-8-12)9(2)14-10(3)15/h5-8H,2,4H2,1,3H3,(H,14,15)
InChIKeyKOXMUQCHDSLUCZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.97
Rot. Bonds4

About ethyl 4-(1-acetamidoethenyl)benzoate

ethyl 4-(1-acetamidoethenyl)benzoate (PubChem CID 135001742) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 4-(1-acetamidoethenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-acetamidoethenyl)benzoate
PubChem CID135001742
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 4-(1-acetamidoethenyl)benzoate
SMILESC=C(NC(C)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H15NO3/c1-4-17-13(16)12-7-5-11(6-8-12)9(2)14-10(3)15/h5-8H,2,4H2,1,3H3,(H,14,15)
InChIKeyKOXMUQCHDSLUCZ-UHFFFAOYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-acetamidoethenyl)benzoate?
The IUPAC name of ethyl 4-(1-acetamidoethenyl)benzoate (CID 135001742) is ethyl 4-(1-acetamidoethenyl)benzoate.
What is the SMILES notation for ethyl 4-(1-acetamidoethenyl)benzoate?
The canonical SMILES for ethyl 4-(1-acetamidoethenyl)benzoate is C=C(NC(C)=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(1-acetamidoethenyl)benzoate?
The InChIKey is KOXMUQCHDSLUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-13(16)12-7-5-11(6-8-12)9(2)14-10(3)15/h5-8H,2,4H2,1,3H3,(H,14,15).
What are the key properties of ethyl 4-(1-acetamidoethenyl)benzoate?
ethyl 4-(1-acetamidoethenyl)benzoate has a molecular weight of 233.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-acetamidoethenyl)benzoate is sourced from PubChem (CID 135001742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).