1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol

C15H17NO2 — CID 13144021

IUPAC1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)(C1=NC(C)(C)CO1)c1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-10-15(17,12-8-6-5-7-9-12)13-16-14(2,3)11-18-13/h5-9,17H,11H2,1-3H3
InChIKeyBNGUVDVFAXZNSC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.10
Rot. Bonds2

About 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol

1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol (PubChem CID 13144021) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol
PubChem CID13144021
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)(C1=NC(C)(C)CO1)c1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-10-15(17,12-8-6-5-7-9-12)13-16-14(2,3)11-18-13/h5-9,17H,11H2,1-3H3
InChIKeyBNGUVDVFAXZNSC-UHFFFAOYSA-N
XLogP2.10
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbut-3-en-1-ol
CID 11770706
Ethyl 2-hydroxy-2-phenylpropanimidate
CID 13947276
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,4-dimethyl-3-phenylpent-1-en-3-ol
CID 101238976
4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole
CID 102378790
2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol
CID 134998895
4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole
CID 135024415
CID 135024515
CID 135024515
[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol
CID 135024580
(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol
CID 135024581
2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol
CID 135025081
CID 135042482
CID 135042482
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbuta-2,3-dien-1-ol
CID 11075659

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol?
The IUPAC name of 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol (CID 13144021) is 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol?
The canonical SMILES for 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol is CC#CC(O)(C1=NC(C)(C)CO1)c1ccccc1.
What is the InChIKey of 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol?
The InChIKey is BNGUVDVFAXZNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-10-15(17,12-8-6-5-7-9-12)13-16-14(2,3)11-18-13/h5-9,17H,11H2,1-3H3.
What are the key properties of 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol?
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol has a molecular weight of 243.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 13144021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).