[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate

C23H24F6O4 — CID 87870089

IUPAC[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@](O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H24F6O4/c1-20(2,3)19(30)33-14-21(31,16-7-5-4-6-8-16)13-32-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h4-11,31H,12-14H2,1-3H3/t21-/m0/s1
InChIKeyBOMIYTFLFLVUMZ-NRFANRHFSA-N
MW478.43 g/mol
LogP5.72
Rot. Bonds7

About [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate

[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate (PubChem CID 87870089) has the molecular formula C23H24F6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
PubChem CID87870089
Molecular FormulaC23H24F6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@](O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H24F6O4/c1-20(2,3)19(30)33-14-21(31,16-7-5-4-6-8-16)13-32-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h4-11,31H,12-14H2,1-3H3/t21-/m0/s1
InChIKeyBOMIYTFLFLVUMZ-NRFANRHFSA-N
XLogP5.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2S)-4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-ol
CID 11625637
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
CID 86624036
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol
CID 11510817
[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 165141640
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate
CID 22960795
4-amino-2-phenyl-1-phenylmethoxybutan-2-ol
CID 11514582
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
CID 89058329

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate (CID 87870089) is [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@](O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate?
The InChIKey is BOMIYTFLFLVUMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F6O4/c1-20(2,3)19(30)33-14-21(31,16-7-5-4-6-8-16)13-32-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h4-11,31H,12-14H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate?
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate has a molecular weight of 478.43 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87870089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).