2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone

C17H18N2O2 — CID 167321279

IUPAC2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
SMILESCC#CCOCC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H18N2O2/c1-3-4-10-21-12-17(20)16-11-18-13-19(16)14(2)15-8-6-5-7-9-15/h5-9,11,13-14H,10,12H2,1-2H3/t14-/m1/s1
InChIKeyRJJLXZYHEHXTQR-CQSZACIVSA-N
MW282.34 g/mol
LogP2.71
Rot. Bonds6

About 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone

2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone (PubChem CID 167321279) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
PubChem CID167321279
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
SMILESCC#CCOCC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H18N2O2/c1-3-4-10-21-12-17(20)16-11-18-13-19(16)14(2)15-8-6-5-7-9-15/h5-9,11,13-14H,10,12H2,1-2H3/t14-/m1/s1
InChIKeyRJJLXZYHEHXTQR-CQSZACIVSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
The IUPAC name of 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone (CID 167321279) is 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
The canonical SMILES for 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone is CC#CCOCC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
The InChIKey is RJJLXZYHEHXTQR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-4-10-21-12-17(20)16-11-18-13-19(16)14(2)15-8-6-5-7-9-15/h5-9,11,13-14H,10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone?
2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone has a molecular weight of 282.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 167321279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).