4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol

C21H14F9NO3 — CID 162720436

IUPAC4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol
SMILESCC(C)c1cc(-c2coc(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)n2)c(O)cc1O
InChIInChI=1S/C21H14F9NO3/c1-8(2)10-5-11(15(33)6-14(10)32)13-7-34-18(31-13)9-3-4-12(19(22,23)24)17(21(28,29)30)16(9)20(25,26)27/h3-8,32-33H,1-2H3
InChIKeyBUMZFOXEYUYSBA-UHFFFAOYSA-N
MW499.33 g/mol
LogP7.60
Rot. Bonds3

About 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol

4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol (PubChem CID 162720436) has the molecular formula C21H14F9NO3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol
PubChem CID162720436
Molecular FormulaC21H14F9NO3
Molecular Weight499.33 g/mol
Exact Mass499.08
IUPAC Name4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol
SMILESCC(C)c1cc(-c2coc(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)n2)c(O)cc1O
InChIInChI=1S/C21H14F9NO3/c1-8(2)10-5-11(15(33)6-14(10)32)13-7-34-18(31-13)9-3-4-12(19(22,23)24)17(21(28,29)30)16(9)20(25,26)27/h3-8,32-33H,1-2H3
InChIKeyBUMZFOXEYUYSBA-UHFFFAOYSA-N
XLogP7.60
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cobalt;2-[3,5-dibromo-6-(4-propan-2-yl-1,3-oxazol-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-yl-1,3-oxazole
CID 175846092
1-[2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethanone
CID 115084393
ethane;2-propan-2-yl-5-(trifluoromethyl)phenol
CID 177136292
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492
N,2-dimethyl-1-[2,3,4-tris(trifluoromethyl)phenyl]propan-1-amine
CID 139965971
4-(3,4-difluorophenyl)-6-propan-2-ylbenzene-1,3-diol
CID 68897164
4-[5-(4-hydroxyphenyl)-1,3-oxazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
CID 162720429
4-propan-2-yl-2-[6-(4-propan-2-yl-1,3-oxazol-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazole
CID 175895076
3-propan-2-yl-4-(trifluoromethyl)benzaldehyde
CID 131513542
1-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethanol
CID 139965753
4-[5-(3-fluorophenyl)-1,3-oxazol-4-yl]-6-propan-2-ylbenzene-1,3-diol
CID 162720433
4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
CID 176657557

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol (CID 162720436) is 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol is CC(C)c1cc(-c2coc(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)n2)c(O)cc1O.
What is the InChIKey of 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol?
The InChIKey is BUMZFOXEYUYSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F9NO3/c1-8(2)10-5-11(15(33)6-14(10)32)13-7-34-18(31-13)9-3-4-12(19(22,23)24)17(21(28,29)30)16(9)20(25,26)27/h3-8,32-33H,1-2H3.
What are the key properties of 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol?
4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol has a molecular weight of 499.33 g/mol, XLogP of 7.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6-[2-[2,3,4-tris(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 162720436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).