(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol

C26H30N2O4 — CID 135024581

IUPAC(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol
SMILESCC1(C)COC(C(O)(/C=C/C(O)(C2=NC(C)(C)CO2)c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C26H30N2O4/c1-23(2)17-31-21(27-23)25(29,19-11-7-5-8-12-19)15-16-26(30,20-13-9-6-10-14-20)22-28-24(3,4)18-32-22/h5-16,29-30H,17-18H2,1-4H3/b16-15+
InChIKeyRIIRVSXSBADKMA-FOCLMDBBSA-N
MW434.54 g/mol
LogP3.73
Rot. Bonds6

About (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol

(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol (PubChem CID 135024581) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol
PubChem CID135024581
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol
SMILESCC1(C)COC(C(O)(/C=C/C(O)(C2=NC(C)(C)CO2)c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C26H30N2O4/c1-23(2)17-31-21(27-23)25(29,19-11-7-5-8-12-19)15-16-26(30,20-13-9-6-10-14-20)22-28-24(3,4)18-32-22/h5-16,29-30H,17-18H2,1-4H3/b16-15+
InChIKeyRIIRVSXSBADKMA-FOCLMDBBSA-N
XLogP3.73
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 134992078
CID 134992078
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 12969918
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,4-dimethyl-3-phenylpent-1-en-3-ol
CID 101238976
2-[(2R)-3,3-diphenyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101992705
2-[(2S)-3,3-diphenyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102371178
2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol
CID 134998895
[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenyloxiran-2-yl]-phenylmethanol
CID 135024580
2-chloro-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylethanol
CID 135025081
2-[2-(Dimethylamino)ethoxy]-1,1-diphenylethanol
CID 431932
2-(2-Hydroxy-2,2-diphenylethoxy)ethyl-trimethylazanium
CID 12376453
(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,1,3-triphenylprop-2-en-1-ol
CID 5473368

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol?
The IUPAC name of (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol (CID 135024581) is (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol.
What is the SMILES notation for (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol?
The canonical SMILES for (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol is CC1(C)COC(C(O)(/C=C/C(O)(C2=NC(C)(C)CO2)c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol?
The InChIKey is RIIRVSXSBADKMA-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-23(2)17-31-21(27-23)25(29,19-11-7-5-8-12-19)15-16-26(30,20-13-9-6-10-14-20)22-28-24(3,4)18-32-22/h5-16,29-30H,17-18H2,1-4H3/b16-15+.
What are the key properties of (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol?
(E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol has a molecular weight of 434.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1,4-diphenylbut-2-ene-1,4-diol is sourced from PubChem (CID 135024581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).