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

C16H21NO2 — CID 11780227

IUPAC2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol
SMILESC=C(C)C(O)(Cc1ccccc1)C1=NC(C)(C)CO1
InChIInChI=1S/C16H21NO2/c1-12(2)16(18,10-13-8-6-5-7-9-13)14-17-15(3,4)11-19-14/h5-9,18H,1,10-11H2,2-4H3
InChIKeyUMNGYPBQKFZXDZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds4

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

2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol (PubChem CID 11780227) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol
PubChem CID11780227
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol
SMILESC=C(C)C(O)(Cc1ccccc1)C1=NC(C)(C)CO1
InChIInChI=1S/C16H21NO2/c1-12(2)16(18,10-13-8-6-5-7-9-13)14-17-15(3,4)11-19-14/h5-9,18H,1,10-11H2,2-4H3
InChIKeyUMNGYPBQKFZXDZ-UHFFFAOYSA-N
XLogP2.74
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methyl-5-phenylpentan-2-ol
CID 134905112
(Z,1S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylbut-2-en-1-ol
CID 134931420
2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol
CID 134998895
2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998900
(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol
CID 135024581
2-Methyl-2-[(3,4,5,5-tetramethyl-4-phenyloxolan-2-ylidene)amino]propan-1-ol
CID 135024766
2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol
CID 135025081
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbuta-2,3-dien-1-ol
CID 11075659
3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbut-3-en-2-ol
CID 11107612

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol?
The IUPAC name of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol (CID 11780227) is 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol.
What is the SMILES notation for 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol?
The canonical SMILES for 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol is C=C(C)C(O)(Cc1ccccc1)C1=NC(C)(C)CO1.
What is the InChIKey of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol?
The InChIKey is UMNGYPBQKFZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)16(18,10-13-8-6-5-7-9-13)14-17-15(3,4)11-19-14/h5-9,18H,1,10-11H2,2-4H3.
What are the key properties of 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol?
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol has a molecular weight of 259.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-1-phenylbut-3-en-2-ol is sourced from PubChem (CID 11780227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).