4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane

C193H223F10N9O18 — CID 158940322

IUPAC4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane
SMILESC.C.C.C.C.C.C.C.C.C.C=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1.CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.CCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.CCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H24FNO2.C22H22FNO2.C21H28FNO2.C18H16FNO2.C18H17NO2.C17H22F2O2.C17H14FNO2.C16H12FNO2.C16H13NO2.C15H15F2N.10CH4/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21;1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20;1-2-3-4-15-13-24-21(25-14-15)17-7-5-16(6-8-17)18-9-10-19(12-23)20(22)11-18;1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16;1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17;1-11-9-20-17(21-10-11)13-4-2-12(3-5-13)14-6-7-15(18)16(19)8-14;1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15;1-2-10-3-5-11(6-4-10)12-7-14(16)13(9-18)15(17)8-12;;;;;;;;;;/h8-14,16-17H,2-7H2,1H3;7-13,15-16H,2-6H2,1H3;9-11,15-17,21H,2-8,13-14H2,1H3;5-11H,2-4H2,1H3;5-12H,2-4H2,1H3;6-8,11-13,17H,2-5,9-10H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3;3-10H,2H2,1H3;2,7-8,10-11H,1,3-6H2;10*1H4
InChIKeyJKDWUIAJRUOSCE-UHFFFAOYSA-N
MW3146.93 g/mol
LogP50.71
Rot. Bonds38

About 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane

4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane (PubChem CID 158940322) has the molecular formula C193H223F10N9O18 and a molecular weight of 3146.93 g/mol. Its IUPAC name is 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane.

Molecular Properties

Compound Name4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane
PubChem CID158940322
Molecular FormulaC193H223F10N9O18
Molecular Weight3146.93 g/mol
Exact Mass3144.67
IUPAC Name4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane
SMILESC.C.C.C.C.C.C.C.C.C.C=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1.CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.CCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.CCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H24FNO2.C22H22FNO2.C21H28FNO2.C18H16FNO2.C18H17NO2.C17H22F2O2.C17H14FNO2.C16H12FNO2.C16H13NO2.C15H15F2N.10CH4/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21;1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20;1-2-3-4-15-13-24-21(25-14-15)17-7-5-16(6-8-17)18-9-10-19(12-23)20(22)11-18;1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16;1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17;1-11-9-20-17(21-10-11)13-4-2-12(3-5-13)14-6-7-15(18)16(19)8-14;1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15;1-2-10-3-5-11(6-4-10)12-7-14(16)13(9-18)15(17)8-12;;;;;;;;;;/h8-14,16-17H,2-7H2,1H3;7-13,15-16H,2-6H2,1H3;9-11,15-17,21H,2-8,13-14H2,1H3;5-11H,2-4H2,1H3;5-12H,2-4H2,1H3;6-8,11-13,17H,2-5,9-10H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3;3-10H,2H2,1H3;2,7-8,10-11H,1,3-6H2;10*1H4
InChIKeyJKDWUIAJRUOSCE-UHFFFAOYSA-N
XLogP50.71
TPSA435.13 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003146.93
LogP ≤ 550.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane with MolForge

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Related Compounds

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;[4-(4-butylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;4-(4-butylphenyl)benzonitrile;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-(3-methoxypropyl)-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzonitrile;4-(4-pentylphenyl)benzonitrile;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 158322012
1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile
CID 158678754
1-butyl-4-[2-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-butylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate;1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene;1,2-difluoro-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-ethylphenyl) 4-[2-(4-propylphenyl)ethynyl]benzoate;1-(4-hexylcyclohexyl)-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]benzene;1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;bis(1-pentyl-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene);(4-pentylphenyl) 4-[2-(4-hexylphenyl)ethynyl]benzoate;(4-pentylphenyl) 4-[2-(4-pentylphenyl)ethynyl]benzoate;1-pentyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-propylphenyl) 4-[2-(4-pentylphenyl)ethynyl]benzoate;(4-propylphenyl) 4-[2-(4-propylphenyl)ethynyl]benzoate
CID 161382018
1-butyl-4-(4-ethylphenyl)benzene;5-(4-butylphenyl)-2-(4-pentylphenyl)pyrimidine;4-[5-(4-butylphenyl)pyrimidin-2-yl]benzonitrile;1-ethoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene;4-(4-ethylcyclohexyl)-2-fluorobenzonitrile;methane;(4-methoxyphenyl) 4-pentylcyclohexane-1-carboxylate;4-(4-pentylphenyl)benzonitrile;4-(4-prop-2-enylcyclohexyl)benzonitrile;(4-propoxyphenyl) 4-pentylcyclohexane-1-carboxylate;4-(4-propylphenyl)benzonitrile;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(4-pentylbenzoyl)oxybenzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(4-propylbenzoyl)oxybenzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-(4-propylcyclohexanecarbonyl)oxybenzoate;(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzoate
CID 157281839
(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
CID 19938000
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;2-(4-fluorophenyl)-5-methylpyrimidine;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile
CID 160511813
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;2-(4-fluorophenyl)-5-methylpyrimidine;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile
CID 159706781
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;(3,4-difluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate;[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 158854286
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
4-[4-[(2,5-dioxopyrrol-1-yl)methoxy]phenyl]benzonitrile;bis([4-[[4-(ethenoxymethoxy)phenoxy]methoxy]-2-methylphenyl] 4-(ethenoxymethoxy)benzoate);tris(1-[[4-(4-pentylcyclohexyl)phenoxy]methyl]pyrrole-2,5-dione);bis(1-[[4-(4-pentylphenyl)phenoxy]methyl]pyrrole-2,5-dione);bis(1-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]methyl]pyrrole-2,5-dione);bis(1-[[4-(4-propylcyclohexyl)phenoxy]methyl]pyrrole-2,5-dione);bis(1-[[4-(4-propylphenyl)phenoxy]methyl]pyrrole-2,5-dione)
CID 159196903

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane?
The IUPAC name of 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane (CID 158940322) is 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane.
What is the SMILES notation for 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane?
The canonical SMILES for 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane is C.C.C.C.C.C.C.C.C.C.C=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1.CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.CCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.CCCCC1COC(C2CCC(c3ccc(C#N)c(F)c3)CC2)OC1.CCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane?
The InChIKey is JKDWUIAJRUOSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2.C22H22FNO2.C21H28FNO2.C18H16FNO2.C18H17NO2.C17H22F2O2.C17H14FNO2.C16H12FNO2.C16H13NO2.C15H15F2N.10CH4/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(26)27-21-13-12-20(15-25)22(24)14-21;1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20;1-2-3-4-15-13-24-21(25-14-15)17-7-5-16(6-8-17)18-9-10-19(12-23)20(22)11-18;1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16;1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17;1-11-9-20-17(21-10-11)13-4-2-12(3-5-13)14-6-7-15(18)16(19)8-14;1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15;1-2-10-3-5-11(6-4-10)12-7-14(16)13(9-18)15(17)8-12;;;;;;;;;;/h8-14,16-17H,2-7H2,1H3;7-13,15-16H,2-6H2,1H3;9-11,15-17,21H,2-8,13-14H2,1H3;5-11H,2-4H2,1H3;5-12H,2-4H2,1H3;6-8,11-13,17H,2-5,9-10H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3;3-10H,2H2,1H3;2,7-8,10-11H,1,3-6H2;10*1H4.
What are the key properties of 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane?
4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane has a molecular weight of 3146.93 g/mol, XLogP of 50.71, 38 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorobenzonitrile;(4-cyano-3-fluorophenyl) 4-butylbenzoate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-ethylcyclohexyl)benzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyano-3-fluorophenyl) 4-(4-propylcyclohexyl)benzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane;4-(4-ethenylcyclohexyl)-2,6-difluorobenzonitrile;methane is sourced from PubChem (CID 158940322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).