2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate

C106H149FO23S2 — CID 158114584

IUPAC2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate
SMILESCCC(C)(F)c1ccc(OCc2cc(COC3CCCCC3)c(O)c(COC3CCCCC3)c2)cc1.CCC(C)S(=O)(=O)c1ccc(OCCOc2c(COC)cc(COC)c(OC)c2COC)cc1.CCC(C)SCCOc1c(COC)cc(C)cc1COC.CCC(C)c1ccc(C(=O)OCCOc2c(COC)cc(-c3cc(COC)c(O)c(COC)c3)cc2COC)cc1
InChIInChI=1S/C33H42O8.C31H43FO4.C25H36O8S.C17H28O3S/c1-7-22(2)23-8-10-24(11-9-23)33(35)41-13-12-40-32-29(20-38-5)16-26(17-30(32)21-39-6)25-14-27(18-36-3)31(34)28(15-25)19-37-4;1-3-31(2,32)26-14-16-29(17-15-26)34-20-23-18-24(21-35-27-10-6-4-7-11-27)30(33)25(19-23)22-36-28-12-8-5-9-13-28;1-7-18(2)34(26,27)22-10-8-21(9-11-22)32-12-13-33-25-20(16-29-4)14-19(15-28-3)24(31-6)23(25)17-30-5;1-6-14(3)21-8-7-20-17-15(11-18-4)9-13(2)10-16(17)12-19-5/h8-11,14-17,22,34H,7,12-13,18-21H2,1-6H3;14-19,27-28,33H,3-13,20-22H2,1-2H3;8-11,14,18H,7,12-13,15-17H2,1-6H3;9-10,14H,6-8,11-12H2,1-5H3
InChIKeyFQVOIMAWXCMBKL-UHFFFAOYSA-N
MW1874.47 g/mol
LogP23.02
Rot. Bonds52

About 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate

2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate (PubChem CID 158114584) has the molecular formula C106H149FO23S2 and a molecular weight of 1874.47 g/mol. Its IUPAC name is 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate
PubChem CID158114584
Molecular FormulaC106H149FO23S2
Molecular Weight1874.47 g/mol
Exact Mass1872.99
IUPAC Name2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate
SMILESCCC(C)(F)c1ccc(OCc2cc(COC3CCCCC3)c(O)c(COC3CCCCC3)c2)cc1.CCC(C)S(=O)(=O)c1ccc(OCCOc2c(COC)cc(COC)c(OC)c2COC)cc1.CCC(C)SCCOc1c(COC)cc(C)cc1COC.CCC(C)c1ccc(C(=O)OCCOc2c(COC)cc(-c3cc(COC)c(O)c(COC)c3)cc2COC)cc1
InChIInChI=1S/C33H42O8.C31H43FO4.C25H36O8S.C17H28O3S/c1-7-22(2)23-8-10-24(11-9-23)33(35)41-13-12-40-32-29(20-38-5)16-26(17-30(32)21-39-6)25-14-27(18-36-3)31(34)28(15-25)19-37-4;1-3-31(2,32)26-14-16-29(17-15-26)34-20-23-18-24(21-35-27-10-6-4-7-11-27)30(33)25(19-23)22-36-28-12-8-5-9-13-28;1-7-18(2)34(26,27)22-10-8-21(9-11-22)32-12-13-33-25-20(16-29-4)14-19(15-28-3)24(31-6)23(25)17-30-5;1-6-14(3)21-8-7-20-17-15(11-18-4)9-13(2)10-16(17)12-19-5/h8-11,14-17,22,34H,7,12-13,18-21H2,1-6H3;14-19,27-28,33H,3-13,20-22H2,1-2H3;8-11,14,18H,7,12-13,15-17H2,1-6H3;9-10,14H,6-8,11-12H2,1-5H3
InChIKeyFQVOIMAWXCMBKL-UHFFFAOYSA-N
XLogP23.02
TPSA257.81 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001874.47
LogP ≤ 523.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate with MolForge

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Related Compounds

2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene
CID 122415371
[2-[2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
CID 162245304
2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-3,4-dimethoxy-1,5-bis(methoxymethyl)benzene
CID 176800613
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
CID 159281825
dipotassium;2-(3-bromopropoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;1-butan-2-yl-4-[3-[4-(methoxymethyl)phenoxy]propoxy]benzene;bis(4-butan-2-ylphenol);hydride;methane;oxido formate
CID 161444910
4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
CID 162001237
2-[4-[2-[2,6-bis(methoxymethyl)-4-propan-2-ylphenoxy]ethoxy]phenyl]-2-methylbutan-1-ol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-(hydroxymethyl)-5-methylphenyl]methanol;4-(2-chlorobutan-2-yl)phenol;methane
CID 158032547
4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol
CID 123395177
2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
CID 118042291
bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 172938733
cyclohexyloxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2-(4-butan-2-ylphenoxy)acetate;methoxymethyl 2,2-dimethylbutanoate;oxan-2-yl 2-(4-butan-2-ylphenoxy)acetate;2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethyl 2,2-dimethylbutanoate;phenylmethoxymethyl 2,2-dimethylbutanoate;propan-2-yloxymethyl 2-(4-butan-2-ylphenoxy)acetate;[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methyl 2,2-dimethylbutanoate
CID 159854452
4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 160796583

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate?
The IUPAC name of 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate (CID 158114584) is 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate.
What is the SMILES notation for 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate?
The canonical SMILES for 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate is CCC(C)(F)c1ccc(OCc2cc(COC3CCCCC3)c(O)c(COC3CCCCC3)c2)cc1.CCC(C)S(=O)(=O)c1ccc(OCCOc2c(COC)cc(COC)c(OC)c2COC)cc1.CCC(C)SCCOc1c(COC)cc(C)cc1COC.CCC(C)c1ccc(C(=O)OCCOc2c(COC)cc(-c3cc(COC)c(O)c(COC)c3)cc2COC)cc1.
What is the InChIKey of 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate?
The InChIKey is FQVOIMAWXCMBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O8.C31H43FO4.C25H36O8S.C17H28O3S/c1-7-22(2)23-8-10-24(11-9-23)33(35)41-13-12-40-32-29(20-38-5)16-26(17-30(32)21-39-6)25-14-27(18-36-3)31(34)28(15-25)19-37-4;1-3-31(2,32)26-14-16-29(17-15-26)34-20-23-18-24(21-35-27-10-6-4-7-11-27)30(33)25(19-23)22-36-28-12-8-5-9-13-28;1-7-18(2)34(26,27)22-10-8-21(9-11-22)32-12-13-33-25-20(16-29-4)14-19(15-28-3)24(31-6)23(25)17-30-5;1-6-14(3)21-8-7-20-17-15(11-18-4)9-13(2)10-16(17)12-19-5/h8-11,14-17,22,34H,7,12-13,18-21H2,1-6H3;14-19,27-28,33H,3-13,20-22H2,1-2H3;8-11,14,18H,7,12-13,15-17H2,1-6H3;9-10,14H,6-8,11-12H2,1-5H3.
What are the key properties of 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate?
2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate has a molecular weight of 1874.47 g/mol, XLogP of 23.02, 52 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate is sourced from PubChem (CID 158114584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).