[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate

C16H14N2O2 — CID 53360015

IUPAC[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate
SMILESC#CC(=O)OC/C=C/c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H14N2O2/c1-2-16(19)20-10-6-9-15-12-18(13-17-15)11-14-7-4-3-5-8-14/h1,3-9,12-13H,10-11H2/b9-6+
InChIKeyNFFMBCHVTRIVDV-RMKNXTFCSA-N
MW266.30 g/mol
LogP2.12
Rot. Bonds5

About [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate

[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate (PubChem CID 53360015) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate.

Molecular Properties

Compound Name[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate
PubChem CID53360015
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate
SMILESC#CC(=O)OC/C=C/c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H14N2O2/c1-2-16(19)20-10-6-9-15-12-18(13-17-15)11-14-7-4-3-5-8-14/h1,3-9,12-13H,10-11H2/b9-6+
InChIKeyNFFMBCHVTRIVDV-RMKNXTFCSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate?
The IUPAC name of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate (CID 53360015) is [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate.
What is the SMILES notation for [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate?
The canonical SMILES for [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate is C#CC(=O)OC/C=C/c1cn(Cc2ccccc2)cn1.
What is the InChIKey of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate?
The InChIKey is NFFMBCHVTRIVDV-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-16(19)20-10-6-9-15-12-18(13-17-15)11-14-7-4-3-5-8-14/h1,3-9,12-13H,10-11H2/b9-6+.
What are the key properties of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate?
[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate has a molecular weight of 266.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate is sourced from PubChem (CID 53360015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).