4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol

C17H20N2O2 — CID 62351286

IUPAC4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol
SMILESCc1ncn(CCOc2ccc(C#CCCO)cc2)c1C
InChIInChI=1S/C17H20N2O2/c1-14-15(2)19(13-18-14)10-12-21-17-8-6-16(7-9-17)5-3-4-11-20/h6-9,13,20H,4,10-12H2,1-2H3
InChIKeyPLUNWWOTKQDGNM-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.31
Rot. Bonds5

About 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol

4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 62351286) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol
PubChem CID62351286
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol
SMILESCc1ncn(CCOc2ccc(C#CCCO)cc2)c1C
InChIInChI=1S/C17H20N2O2/c1-14-15(2)19(13-18-14)10-12-21-17-8-6-16(7-9-17)5-3-4-11-20/h6-9,13,20H,4,10-12H2,1-2H3
InChIKeyPLUNWWOTKQDGNM-UHFFFAOYSA-N
XLogP2.31
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol (CID 62351286) is 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol is Cc1ncn(CCOc2ccc(C#CCCO)cc2)c1C.
What is the InChIKey of 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is PLUNWWOTKQDGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-14-15(2)19(13-18-14)10-12-21-17-8-6-16(7-9-17)5-3-4-11-20/h6-9,13,20H,4,10-12H2,1-2H3.
What are the key properties of 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol?
4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 284.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62351286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).