(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide

C15H17NO3 — CID 56676721

IUPAC(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide
SMILESO=C(/C=C/c1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C15H17NO3/c17-14(9-8-12-5-2-1-3-6-12)15(18)16-11-13-7-4-10-19-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,16,18)/b9-8+
InChIKeyCOLUCMPRNOOCFZ-CMDGGOBGSA-N
MW259.31 g/mol
LogP1.56
Rot. Bonds5

About (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide

(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide (PubChem CID 56676721) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide
PubChem CID56676721
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide
SMILESO=C(/C=C/c1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C15H17NO3/c17-14(9-8-12-5-2-1-3-6-12)15(18)16-11-13-7-4-10-19-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,16,18)/b9-8+
InChIKeyCOLUCMPRNOOCFZ-CMDGGOBGSA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide?
The IUPAC name of (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide (CID 56676721) is (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide.
What is the SMILES notation for (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide?
The canonical SMILES for (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide is O=C(/C=C/c1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide?
The InChIKey is COLUCMPRNOOCFZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(9-8-12-5-2-1-3-6-12)15(18)16-11-13-7-4-10-19-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,16,18)/b9-8+.
What are the key properties of (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide?
(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide has a molecular weight of 259.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide is sourced from PubChem (CID 56676721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).