ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate

C13H15NO3 — CID 11085678

IUPACethyl (E)-3-(2-acetamidophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1NC(C)=O
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)9-8-11-6-4-5-7-12(11)14-10(2)15/h4-9H,3H2,1-2H3,(H,14,15)/b9-8+
InChIKeyOBVYZOKSEZBCLX-CMDGGOBGSA-N
MW233.27 g/mol
LogP2.22
Rot. Bonds4

About ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate

ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate (PubChem CID 11085678) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-acetamidophenyl)prop-2-enoate
PubChem CID11085678
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (E)-3-(2-acetamidophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1NC(C)=O
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)9-8-11-6-4-5-7-12(11)14-10(2)15/h4-9H,3H2,1-2H3,(H,14,15)/b9-8+
InChIKeyOBVYZOKSEZBCLX-CMDGGOBGSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate (CID 11085678) is ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccccc1NC(C)=O.
What is the InChIKey of ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate?
The InChIKey is OBVYZOKSEZBCLX-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)9-8-11-6-4-5-7-12(11)14-10(2)15/h4-9H,3H2,1-2H3,(H,14,15)/b9-8+.
What are the key properties of ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate?
ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate is sourced from PubChem (CID 11085678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).