2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate

C14H15NO4 — CID 56673413

IUPAC2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H15NO4/c1-11(16)19-10-9-15-14(18)13(17)8-7-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,15,18)/b8-7+
InChIKeyJBHMKMBFTPBGSG-BQYQJAHWSA-N
MW261.28 g/mol
LogP0.95
Rot. Bonds6

About 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate

2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate (PubChem CID 56673413) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate
PubChem CID56673413
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H15NO4/c1-11(16)19-10-9-15-14(18)13(17)8-7-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,15,18)/b8-7+
InChIKeyJBHMKMBFTPBGSG-BQYQJAHWSA-N
XLogP0.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate?
The IUPAC name of 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate (CID 56673413) is 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate is CC(=O)OCCNC(=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate?
The InChIKey is JBHMKMBFTPBGSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15NO4/c1-11(16)19-10-9-15-14(18)13(17)8-7-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,15,18)/b8-7+.
What are the key properties of 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate?
2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate has a molecular weight of 261.28 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-oxo-4-phenylbut-3-enoyl]amino]ethyl acetate is sourced from PubChem (CID 56673413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).