1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone

C14H16N2O2 — CID 11776588

IUPAC1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N2O2/c1-11(17)12-4-6-14(7-5-12)18-8-2-3-13-9-15-10-16-13/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyFDJSGXRROVCWFT-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone

1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone (PubChem CID 11776588) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone
PubChem CID11776588
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N2O2/c1-11(17)12-4-6-14(7-5-12)18-8-2-3-13-9-15-10-16-13/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyFDJSGXRROVCWFT-UHFFFAOYSA-N
XLogP2.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone (CID 11776588) is 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone?
The InChIKey is FDJSGXRROVCWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(17)12-4-6-14(7-5-12)18-8-2-3-13-9-15-10-16-13/h4-7,9-10H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone?
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone has a molecular weight of 244.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 11776588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).