3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol

C22H24F6O6 — CID 58617979

IUPAC3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(C(c2ccc(OCC(O)CO)cc2)(C(F)(F)F)C(F)(F)F)ccc1OCC(O)CO
InChIInChI=1S/C22H24F6O6/c1-13-8-15(4-7-19(13)34-12-17(32)10-30)20(21(23,24)25,22(26,27)28)14-2-5-18(6-3-14)33-11-16(31)9-29/h2-8,16-17,29-32H,9-12H2,1H3
InChIKeyJXDBUIGQJFZZEI-UHFFFAOYSA-N
MW498.42 g/mol
LogP2.87
Rot. Bonds10

About 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol

3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 58617979) has the molecular formula C22H24F6O6 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol
PubChem CID58617979
Molecular FormulaC22H24F6O6
Molecular Weight498.42 g/mol
Exact Mass498.15
IUPAC Name3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(C(c2ccc(OCC(O)CO)cc2)(C(F)(F)F)C(F)(F)F)ccc1OCC(O)CO
InChIInChI=1S/C22H24F6O6/c1-13-8-15(4-7-19(13)34-12-17(32)10-30)20(21(23,24)25,22(26,27)28)14-2-5-18(6-3-14)33-11-16(31)9-29/h2-8,16-17,29-32H,9-12H2,1H3
InChIKeyJXDBUIGQJFZZEI-UHFFFAOYSA-N
XLogP2.87
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
(2S)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol
CID 87077001
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 22946632
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 87788090
3-[4-[3-[4-(4-ethyl-4-hydroxyhex-2-en-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334847
(2S)-3-[4-[3-[4-[(Z)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334841
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol (CID 58617979) is 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol is Cc1cc(C(c2ccc(OCC(O)CO)cc2)(C(F)(F)F)C(F)(F)F)ccc1OCC(O)CO.
What is the InChIKey of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is JXDBUIGQJFZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6O6/c1-13-8-15(4-7-19(13)34-12-17(32)10-30)20(21(23,24)25,22(26,27)28)14-2-5-18(6-3-14)33-11-16(31)9-29/h2-8,16-17,29-32H,9-12H2,1H3.
What are the key properties of 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol?
3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 498.42 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 58617979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).