4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol

C14H13BrN2O2 — CID 177227250

IUPAC4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESOCc1nccn1C(C#Cc1ccc(Br)cc1)CO
InChIInChI=1S/C14H13BrN2O2/c15-12-4-1-11(2-5-12)3-6-13(9-18)17-8-7-16-14(17)10-19/h1-2,4-5,7-8,13,18-19H,9-10H2
InChIKeyVLWNHDBRCQYQKG-UHFFFAOYSA-N
MW321.17 g/mol
LogP1.72
Rot. Bonds3

About 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol

4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol (PubChem CID 177227250) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
PubChem CID177227250
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESOCc1nccn1C(C#Cc1ccc(Br)cc1)CO
InChIInChI=1S/C14H13BrN2O2/c15-12-4-1-11(2-5-12)3-6-13(9-18)17-8-7-16-14(17)10-19/h1-2,4-5,7-8,13,18-19H,9-10H2
InChIKeyVLWNHDBRCQYQKG-UHFFFAOYSA-N
XLogP1.72
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
CID 170792670
4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one
CID 177227610
4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile
CID 170792795
2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile
CID 170792886
[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
CID 177228133
CID 177227528
CID 177227528
(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol
CID 170792430
(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol
CID 177227523
4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol
CID 174235177
4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol
CID 170792737
(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
CID 170943114
5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
CID 174238330

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol (CID 177227250) is 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol is OCc1nccn1C(C#Cc1ccc(Br)cc1)CO.
What is the InChIKey of 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is VLWNHDBRCQYQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-12-4-1-11(2-5-12)3-6-13(9-18)17-8-7-16-14(17)10-19/h1-2,4-5,7-8,13,18-19H,9-10H2.
What are the key properties of 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 321.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 177227250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).