2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol

C34H36F2O6 — CID 18358352

IUPAC2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
SMILESOC(C(COCc1ccccc1)OCc1ccc(F)cc1)C(O)C(COCc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2
InChIKeyCABMKWZKECCDDZ-UHFFFAOYSA-N
MW578.65 g/mol
LogP5.59
Rot. Bonds17

About 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol

2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol (PubChem CID 18358352) has the molecular formula C34H36F2O6 and a molecular weight of 578.65 g/mol. Its IUPAC name is 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol.

Molecular Properties

Compound Name2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
PubChem CID18358352
Molecular FormulaC34H36F2O6
Molecular Weight578.65 g/mol
Exact Mass578.25
IUPAC Name2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
SMILESOC(C(COCc1ccccc1)OCc1ccc(F)cc1)C(O)C(COCc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2
InChIKeyCABMKWZKECCDDZ-UHFFFAOYSA-N
XLogP5.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol
CID 54120288
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4S,5R)-1,6-diphenoxy-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011292
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol
CID 70248260
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
CID 154115263
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The IUPAC name of 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol (CID 18358352) is 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol.
What is the SMILES notation for 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The canonical SMILES for 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol is OC(C(COCc1ccccc1)OCc1ccc(F)cc1)C(O)C(COCc1ccccc1)OCc1ccc(F)cc1.
What is the InChIKey of 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The InChIKey is CABMKWZKECCDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2.
What are the key properties of 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol has a molecular weight of 578.65 g/mol, XLogP of 5.59, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol is sourced from PubChem (CID 18358352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).