4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile

C161H139Cl3F19N11O19S3 — CID 160845147

IUPAC4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(S(C)(=O)=O)cc1.[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(S(C)=O)cc1.[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(SC)cc1.[C-]#[N+]C(C)(COc1cc(Cl)ccc1Cl)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1cc(F)ccc1Cl)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17F3N2O4S.C21H17F3N2O3S.C21H17F3N2O2S.3C20H18F3NO2.C19H17Cl2NO2.C19H17ClFNO2/c1-20(26-2,11-18(27)15-5-7-16(8-6-15)31(3,28)29)13-30-19-10-14(12-25)4-9-17(19)21(22,23)24;1-20(26-2,11-18(27)15-5-7-16(8-6-15)30(3)28)13-29-19-10-14(12-25)4-9-17(19)21(22,23)24;1-20(26-2,11-18(27)15-5-7-16(29-3)8-6-15)13-28-19-10-14(12-25)4-9-17(19)21(22,23)24;3*1-14-8-10-15(11-9-14)17(25)12-19(2,24-3)13-26-18-7-5-4-6-16(18)20(21,22)23;1-13-4-6-14(7-5-13)17(23)11-19(2,22-3)12-24-18-10-15(20)8-9-16(18)21;1-13-4-6-14(7-5-13)17(23)11-19(2,22-3)12-24-18-10-15(21)8-9-16(18)20/h4-10H,11,13H2,1,3H3;4-10H,11,13H2,1,3H3;4-10H,11,13H2,1,3H3;3*4-11H,12-13H2,1-2H3;2*4-10H,11-12H2,1-2H3
InChIKeySINVWVMMFBYYRX-UHFFFAOYSA-N
MW3095.46 g/mol
LogP41.36
Rot. Bonds51

About 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile

4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile (PubChem CID 160845147) has the molecular formula C161H139Cl3F19N11O19S3 and a molecular weight of 3095.46 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile
PubChem CID160845147
Molecular FormulaC161H139Cl3F19N11O19S3
Molecular Weight3095.46 g/mol
Exact Mass3091.82
IUPAC Name4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(S(C)(=O)=O)cc1.[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(S(C)=O)cc1.[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(SC)cc1.[C-]#[N+]C(C)(COc1cc(Cl)ccc1Cl)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1cc(F)ccc1Cl)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17F3N2O4S.C21H17F3N2O3S.C21H17F3N2O2S.3C20H18F3NO2.C19H17Cl2NO2.C19H17ClFNO2/c1-20(26-2,11-18(27)15-5-7-16(8-6-15)31(3,28)29)13-30-19-10-14(12-25)4-9-17(19)21(22,23)24;1-20(26-2,11-18(27)15-5-7-16(8-6-15)30(3)28)13-29-19-10-14(12-25)4-9-17(19)21(22,23)24;1-20(26-2,11-18(27)15-5-7-16(29-3)8-6-15)13-28-19-10-14(12-25)4-9-17(19)21(22,23)24;3*1-14-8-10-15(11-9-14)17(25)12-19(2,24-3)13-26-18-7-5-4-6-16(18)20(21,22)23;1-13-4-6-14(7-5-13)17(23)11-19(2,22-3)12-24-18-10-15(20)8-9-16(18)21;1-13-4-6-14(7-5-13)17(23)11-19(2,22-3)12-24-18-10-15(21)8-9-16(18)20/h4-10H,11,13H2,1,3H3;4-10H,11,13H2,1,3H3;4-10H,11,13H2,1,3H3;3*4-11H,12-13H2,1-2H3;2*4-10H,11-12H2,1-2H3
InChIKeySINVWVMMFBYYRX-UHFFFAOYSA-N
XLogP41.36
TPSA367.86 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds51
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003095.46
LogP ≤ 541.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
3-(2,5-dichlorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 62028936
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
CID 159039611
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;bis(1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene);2-tert-butyl-7-(2,4-difluorophenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(4-fluoro-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
CID 157228236
(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52945691

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile (CID 160845147) is 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile is [C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(S(C)(=O)=O)cc1.[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(S(C)=O)cc1.[C-]#[N+]C(C)(COc1cc(C#N)ccc1C(F)(F)F)CC(=O)c1ccc(SC)cc1.[C-]#[N+]C(C)(COc1cc(Cl)ccc1Cl)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1cc(F)ccc1Cl)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.[C-]#[N+]C(C)(COc1ccccc1C(F)(F)F)CC(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile?
The InChIKey is SINVWVMMFBYYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S.C21H17F3N2O3S.C21H17F3N2O2S.3C20H18F3NO2.C19H17Cl2NO2.C19H17ClFNO2/c1-20(26-2,11-18(27)15-5-7-16(8-6-15)31(3,28)29)13-30-19-10-14(12-25)4-9-17(19)21(22,23)24;1-20(26-2,11-18(27)15-5-7-16(8-6-15)30(3)28)13-29-19-10-14(12-25)4-9-17(19)21(22,23)24;1-20(26-2,11-18(27)15-5-7-16(29-3)8-6-15)13-28-19-10-14(12-25)4-9-17(19)21(22,23)24;3*1-14-8-10-15(11-9-14)17(25)12-19(2,24-3)13-26-18-7-5-4-6-16(18)20(21,22)23;1-13-4-6-14(7-5-13)17(23)11-19(2,22-3)12-24-18-10-15(20)8-9-16(18)21;1-13-4-6-14(7-5-13)17(23)11-19(2,22-3)12-24-18-10-15(21)8-9-16(18)20/h4-10H,11,13H2,1,3H3;4-10H,11,13H2,1,3H3;4-10H,11,13H2,1,3H3;3*4-11H,12-13H2,1-2H3;2*4-10H,11-12H2,1-2H3.
What are the key properties of 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile?
4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile has a molecular weight of 3095.46 g/mol, XLogP of 41.36, 51 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;4-(2,5-dichlorophenoxy)-3-isocyano-3-methyl-1-(4-methylphenyl)butan-1-one;tris(3-isocyano-3-methyl-1-(4-methylphenyl)-4-[2-(trifluoromethyl)phenoxy]butan-1-one);3-[2-isocyano-2-methyl-4-(4-methylsulfanylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfinylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile;3-[2-isocyano-2-methyl-4-(4-methylsulfonylphenyl)-4-oxobutoxy]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 160845147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).