ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate

C25H28F4O6 — CID 58178539

IUPACethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(C(F)(F)F)c(Cc3ccc(CC)cc3)c2)C(O)C(O)C1F
InChIInChI=1S/C25H28F4O6/c1-3-14-5-7-15(8-6-14)11-17-12-16(9-10-18(17)25(27,28)29)23-22(31)21(30)20(26)19(35-23)13-34-24(32)33-4-2/h5-10,12,19-23,30-31H,3-4,11,13H2,1-2H3
InChIKeyPYOBZJXHAJWEOY-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.53
Rot. Bonds7

About ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate

ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate (PubChem CID 58178539) has the molecular formula C25H28F4O6 and a molecular weight of 500.49 g/mol. Its IUPAC name is ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate.

Molecular Properties

Compound Nameethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
PubChem CID58178539
Molecular FormulaC25H28F4O6
Molecular Weight500.49 g/mol
Exact Mass500.18
IUPAC Nameethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(C(F)(F)F)c(Cc3ccc(CC)cc3)c2)C(O)C(O)C1F
InChIInChI=1S/C25H28F4O6/c1-3-14-5-7-15(8-6-14)11-17-12-16(9-10-18(17)25(27,28)29)23-22(31)21(30)20(26)19(35-23)13-34-24(32)33-4-2/h5-10,12,19-23,30-31H,3-4,11,13H2,1-2H3
InChIKeyPYOBZJXHAJWEOY-UHFFFAOYSA-N
XLogP4.53
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 158448449
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
ethyl [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenyloxan-2-yl]methyl carbonate
CID 71570396
[3,3-difluoro-4,5-dihydroxy-6-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl ethyl carbonate
CID 70986926
ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate
CID 58178542
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate
CID 123803066
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451
[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate
CID 143843045
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylsulfonylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89322171

Frequently Asked Questions

What is the IUPAC name of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate?
The IUPAC name of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate (CID 58178539) is ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate.
What is the SMILES notation for ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate?
The canonical SMILES for ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate is CCOC(=O)OCC1OC(c2ccc(C(F)(F)F)c(Cc3ccc(CC)cc3)c2)C(O)C(O)C1F.
What is the InChIKey of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate?
The InChIKey is PYOBZJXHAJWEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O6/c1-3-14-5-7-15(8-6-14)11-17-12-16(9-10-18(17)25(27,28)29)23-22(31)21(30)20(26)19(35-23)13-34-24(32)33-4-2/h5-10,12,19-23,30-31H,3-4,11,13H2,1-2H3.
What are the key properties of ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate?
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate has a molecular weight of 500.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 58178539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).