1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol

C37H42F10O11 — CID 176835631

IUPAC1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol
SMILESCc1ccc(COC(O)CCCC(O)OCc2ccc(COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C37H42F10O11/c1-24-5-7-26(8-6-24)18-55-31(50)3-2-4-32(51)56-19-27-11-9-25(10-12-27)17-52-22-33(38,39)35(42,43)58-37(46,47)36(44,45)57-34(40,41)23-53-20-29(49)21-54-30-15-13-28(48)14-16-30/h5-16,29,31-32,48-51H,2-4,17-23H2,1H3
InChIKeyZPWFWYFDHVWNEQ-UHFFFAOYSA-N
MW852.71 g/mol
LogP7.25
Rot. Bonds27

About 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol

1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol (PubChem CID 176835631) has the molecular formula C37H42F10O11 and a molecular weight of 852.71 g/mol. Its IUPAC name is 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol.

Molecular Properties

Compound Name1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol
PubChem CID176835631
Molecular FormulaC37H42F10O11
Molecular Weight852.71 g/mol
Exact Mass852.26
IUPAC Name1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol
SMILESCc1ccc(COC(O)CCCC(O)OCc2ccc(COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C37H42F10O11/c1-24-5-7-26(8-6-24)18-55-31(50)3-2-4-32(51)56-19-27-11-9-25(10-12-27)17-52-22-33(38,39)35(42,43)58-37(46,47)36(44,45)57-34(40,41)23-53-20-29(49)21-54-30-15-13-28(48)14-16-30/h5-16,29,31-32,48-51H,2-4,17-23H2,1H3
InChIKeyZPWFWYFDHVWNEQ-UHFFFAOYSA-N
XLogP7.25
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.71
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol with MolForge

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Related Compounds

1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol
CID 177268323
1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol
CID 171444399
4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol
CID 163916006
(2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol
CID 54452192
CID 22981936
CID 22981936
3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol
CID 169009146
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
CID 138539275
(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-phenylpentan-2-ol
CID 54014225
1-(4-methoxyphenoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 10970441
tert-butyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 8741445
1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518304

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol?
The IUPAC name of 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol (CID 176835631) is 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol.
What is the SMILES notation for 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol?
The canonical SMILES for 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol is Cc1ccc(COC(O)CCCC(O)OCc2ccc(COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)COc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol?
The InChIKey is ZPWFWYFDHVWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F10O11/c1-24-5-7-26(8-6-24)18-55-31(50)3-2-4-32(51)56-19-27-11-9-25(10-12-27)17-52-22-33(38,39)35(42,43)58-37(46,47)36(44,45)57-34(40,41)23-53-20-29(49)21-54-30-15-13-28(48)14-16-30/h5-16,29,31-32,48-51H,2-4,17-23H2,1H3.
What are the key properties of 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol?
1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol has a molecular weight of 852.71 g/mol, XLogP of 7.25, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol is sourced from PubChem (CID 176835631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).