1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C46H54F8NO10S2- — CID 123159404

IUPAC1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C26H36O3.C20H18F8NO7S2/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28/h10-17,20-21,23H,4-9,18-19H2,1-3H3;4-9,11,17H,3,10H2,1-2H3/q;-1
InChIKeyVBYPIGSNLLBORY-UHFFFAOYSA-N
MW997.05 g/mol
LogP12.42
Rot. Bonds20

About 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 123159404) has the molecular formula C46H54F8NO10S2- and a molecular weight of 997.05 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID123159404
Molecular FormulaC46H54F8NO10S2-
Molecular Weight997.05 g/mol
Exact Mass996.31
IUPAC Name1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C26H36O3.C20H18F8NO7S2/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28/h10-17,20-21,23H,4-9,18-19H2,1-3H3;4-9,11,17H,3,10H2,1-2H3/q;-1
InChIKeyVBYPIGSNLLBORY-UHFFFAOYSA-N
XLogP12.42
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.05
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 20754142
[2-[2-(6-Butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58363887
(6-Butan-2-ylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
CID 58363888
2-[2-(6-Butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 58363945
2-[2-(6-Butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363946
2-[2-(6-Ethylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363976
(6-Ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
CID 58363988
2-[2-(6-Ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58571936
1,1,2,2,3,3-Hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413286
2-Cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
CID 87413287
2-[4-[1-[1-(6-Ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88579039
3-[4-[1-[1-(6-Ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88586719

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 123159404) is 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)c1ccc(OC(C)OCCOc2ccc(C3CCCCC3)cc2)cc1.CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is VBYPIGSNLLBORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3.C20H18F8NO7S2/c1-4-20(2)22-10-16-26(17-11-22)29-21(3)27-18-19-28-25-14-12-24(13-15-25)23-8-6-5-7-9-23;1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28/h10-17,20-21,23H,4-9,18-19H2,1-3H3;4-9,11,17H,3,10H2,1-2H3/q;-1.
What are the key properties of 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 997.05 g/mol, XLogP of 12.42, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 123159404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).