2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid

C13H15NO3 — CID 46193838

IUPAC2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid
SMILESCC(/C=C/c1ccccc1)=N\OC(C)C(=O)O
InChIInChI=1S/C13H15NO3/c1-10(14-17-11(2)13(15)16)8-9-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,15,16)/b9-8+,14-10+
InChIKeyMWFYPULJBIWLBS-ANVLWLQNSA-N
MW233.27 g/mol
LogP2.57
Rot. Bonds5

About 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid

2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid (PubChem CID 46193838) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid
PubChem CID46193838
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid
SMILESCC(/C=C/c1ccccc1)=N\OC(C)C(=O)O
InChIInChI=1S/C13H15NO3/c1-10(14-17-11(2)13(15)16)8-9-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,15,16)/b9-8+,14-10+
InChIKeyMWFYPULJBIWLBS-ANVLWLQNSA-N
XLogP2.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid?
The IUPAC name of 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid (CID 46193838) is 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid.
What is the SMILES notation for 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid?
The canonical SMILES for 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid is CC(/C=C/c1ccccc1)=N\OC(C)C(=O)O.
What is the InChIKey of 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid?
The InChIKey is MWFYPULJBIWLBS-ANVLWLQNSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(14-17-11(2)13(15)16)8-9-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,15,16)/b9-8+,14-10+.
What are the key properties of 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid?
2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid is sourced from PubChem (CID 46193838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).