[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate

C13H14N2O3 — CID 102003320

IUPAC[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC/C=C/COCc1ccccc1
InChIInChI=1S/C13H14N2O3/c14-15-10-13(16)18-9-5-4-8-17-11-12-6-2-1-3-7-12/h1-7,10H,8-9,11H2/b5-4+
InChIKeyRKHKQPZGGURGPQ-SNAWJCMRSA-N
MW246.27 g/mol
LogP1.60
Rot. Bonds7

About [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate

[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate (PubChem CID 102003320) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate.

Molecular Properties

Compound Name[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate
PubChem CID102003320
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC/C=C/COCc1ccccc1
InChIInChI=1S/C13H14N2O3/c14-15-10-13(16)18-9-5-4-8-17-11-12-6-2-1-3-7-12/h1-7,10H,8-9,11H2/b5-4+
InChIKeyRKHKQPZGGURGPQ-SNAWJCMRSA-N
XLogP1.60
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate?
The IUPAC name of [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate (CID 102003320) is [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate.
What is the SMILES notation for [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate?
The canonical SMILES for [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate is [N-]=[N+]=CC(=O)OC/C=C/COCc1ccccc1.
What is the InChIKey of [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate?
The InChIKey is RKHKQPZGGURGPQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-15-10-13(16)18-9-5-4-8-17-11-12-6-2-1-3-7-12/h1-7,10H,8-9,11H2/b5-4+.
What are the key properties of [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate?
[(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate has a molecular weight of 246.27 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylmethoxybut-2-enyl] 2-diazoacetate is sourced from PubChem (CID 102003320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).