1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate

C199H236Cl3F7N10O13 — CID 158783433

IUPAC1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate
SMILESCCOC(=O)c1ccc(CC)cc1.CCc1ccc(C(=O)OC)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1C(F)(F)F.CCc1ccc([N+](=O)[O-])cc1.CCc1cccc(C(=O)OC)c1.CCc1cccc(C)c1.CCc1cccc(C)c1.CCc1cccc(Cl)c1.CCc1cccc(N)c1.CCc1cccc([N+](=O)[O-])c1.CCc1ccccc1C#N.CCc1ccccc1Cl.CCc1ccccc1N.CCc1ccccc1OC(F)(F)F.CCc1ccccc1[N+](=O)[O-].CCc1ccccn1.CCc1cccnc1.[C-]#[N+]c1ccc(CC)cc1.[C-]#[N+]c1cccc(CC)c1
InChIInChI=1S/C11H14O2.2C10H12O2.C9H8F4.C9H9F3O.3C9H9N.5C9H12.3C8H9Cl.3C8H9NO2.2C8H11N.2C7H9N/c1-3-9-5-7-10(8-6-9)11(12)13-4-2;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-8-5-4-6-9(7-8)10(11)12-2;1-2-6-3-4-7(10)5-8(6)9(11,12)13;1-2-7-5-3-4-6-8(7)13-9(10,11)12;1-3-8-4-6-9(10-2)7-5-8;1-3-8-5-4-6-9(7-8)10-2;1-2-8-5-3-4-6-9(8)7-10;3*1-3-9-6-4-8(2)5-7-9;2*1-3-9-6-4-5-8(2)7-9;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-7-4-3-5-8(6-7)9(10)11;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-5H,2H2,1H3;3-6H,2H2,1H3;2*4-7H,3H2,1H3;3-6H,2H2,1H3;5*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3*3-6H,2H2,1H3;2*3-6H,2,9H2,1H3;2*3-6H,2H2,1H3
InChIKeyIRJJEEOGZOFVAK-UHFFFAOYSA-N
MW3215.48 g/mol
LogP55.69
Rot. Bonds31

About 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate

1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate (PubChem CID 158783433) has the molecular formula C199H236Cl3F7N10O13 and a molecular weight of 3215.48 g/mol. Its IUPAC name is 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate.

Molecular Properties

Compound Name1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate
PubChem CID158783433
Molecular FormulaC199H236Cl3F7N10O13
Molecular Weight3215.48 g/mol
Exact Mass3211.71
IUPAC Name1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate
SMILESCCOC(=O)c1ccc(CC)cc1.CCc1ccc(C(=O)OC)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1C(F)(F)F.CCc1ccc([N+](=O)[O-])cc1.CCc1cccc(C(=O)OC)c1.CCc1cccc(C)c1.CCc1cccc(C)c1.CCc1cccc(Cl)c1.CCc1cccc(N)c1.CCc1cccc([N+](=O)[O-])c1.CCc1ccccc1C#N.CCc1ccccc1Cl.CCc1ccccc1N.CCc1ccccc1OC(F)(F)F.CCc1ccccc1[N+](=O)[O-].CCc1ccccn1.CCc1cccnc1.[C-]#[N+]c1ccc(CC)cc1.[C-]#[N+]c1cccc(CC)c1
InChIInChI=1S/C11H14O2.2C10H12O2.C9H8F4.C9H9F3O.3C9H9N.5C9H12.3C8H9Cl.3C8H9NO2.2C8H11N.2C7H9N/c1-3-9-5-7-10(8-6-9)11(12)13-4-2;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-8-5-4-6-9(7-8)10(11)12-2;1-2-6-3-4-7(10)5-8(6)9(11,12)13;1-2-7-5-3-4-6-8(7)13-9(10,11)12;1-3-8-4-6-9(10-2)7-5-8;1-3-8-5-4-6-9(7-8)10-2;1-2-8-5-3-4-6-9(8)7-10;3*1-3-9-6-4-8(2)5-7-9;2*1-3-9-6-4-5-8(2)7-9;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-7-4-3-5-8(6-7)9(10)11;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-5H,2H2,1H3;3-6H,2H2,1H3;2*4-7H,3H2,1H3;3-6H,2H2,1H3;5*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3*3-6H,2H2,1H3;2*3-6H,2,9H2,1H3;2*3-6H,2H2,1H3
InChIKeyIRJJEEOGZOFVAK-UHFFFAOYSA-N
XLogP55.69
TPSA327.88 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003215.48
LogP ≤ 555.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate with MolForge

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Related Compounds

1-Chloro-2,4-dimethylbenzene;2-chloro-1-(2-fluorophenyl)-4-methylbenzene;2-chloro-4-methyl-1-phenylbenzene;1-(2-chlorophenyl)-2-fluoro-4-methylbenzene;2-(2-chlorophenyl)-5-methylbenzonitrile;2,4-difluoro-1-(2-fluoro-4-methylphenyl)benzene;2,4-dimethylpyridine;ethyl 2-methylbenzoate;bis(2-fluoro-1,3-dimethylbenzene);2-fluoro-1-(2-fluorophenyl)-4-methylbenzene;2-fluoro-1-methoxy-3-methylbenzene;2-fluoro-1-methoxy-4-methylbenzene;1-(2-fluoro-4-methylphenyl)ethanone;methane;methyl 2-methyl-5-phenylbenzoate;1-methyl-4-phenylbenzene;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-methyl-3-(trifluoromethoxy)benzene
CID 157416535
2-Chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 158142045
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)
CID 158292365
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;ethylbenzene;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;1-ethyl-2-methylbenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;1-ethyl-2,3,4,5,6-pentafluorobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluorobenzene;2-ethyl-1,3,4,5-tetrafluorobenzene;3-ethyl-1,2,4,5-tetrafluorobenzene;1-ethyl-2-(trifluoromethyl)benzene
CID 158614820
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;ethane;2-ethylaniline;3-ethylaniline;ethylbenzene;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;1-ethyl-2-methylbenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)
CID 158885023
1-Chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dimethyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159092780
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);bis(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;1,4-xylene
CID 159452153
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;1-ethyl-4-(1-methoxyethenyl)benzene;bis(1-ethyl-3-methylbenzene);bis(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;1,4-xylene
CID 161547153
1-Chloro-2,4-dimethylbenzene;2-chloro-1-(2-fluorophenyl)-4-methylbenzene;2-chloro-4-methyl-1-phenylbenzene;1-(2-chlorophenyl)-2-fluoro-4-methylbenzene;2-(2-chlorophenyl)-5-methylbenzonitrile;2,4-difluoro-1-(2-fluoro-4-methylphenyl)benzene;2,4-dimethylpyridine;ethyl 2-methylbenzoate;bis(2-fluoro-1,3-dimethylbenzene);2-fluoro-1-(2-fluorophenyl)-4-methylbenzene;2-fluoro-1-methoxy-4-methylbenzene;1-(2-fluoro-4-methylphenyl)ethanone;2-fluoro-1-methyl-3-(trifluoromethoxy)benzene;methyl 2-methyl-5-phenylbenzoate;1-methyl-4-phenylbenzene;1-(3-methylphenyl)ethanone;1-(4-methylphenyl)ethanone;1-methyl-3-(trifluoromethoxy)benzene
CID 162202843
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;ethane;2-ethylaniline;3-ethylaniline;ethylbenzene;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;1-ethyl-2-methylbenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);2-ethylnaphthalene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;2-methylprop-1-ene
CID 162259530

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate?
The IUPAC name of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate (CID 158783433) is 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate.
What is the SMILES notation for 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate?
The canonical SMILES for 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate is CCOC(=O)c1ccc(CC)cc1.CCc1ccc(C(=O)OC)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1C(F)(F)F.CCc1ccc([N+](=O)[O-])cc1.CCc1cccc(C(=O)OC)c1.CCc1cccc(C)c1.CCc1cccc(C)c1.CCc1cccc(Cl)c1.CCc1cccc(N)c1.CCc1cccc([N+](=O)[O-])c1.CCc1ccccc1C#N.CCc1ccccc1Cl.CCc1ccccc1N.CCc1ccccc1OC(F)(F)F.CCc1ccccc1[N+](=O)[O-].CCc1ccccn1.CCc1cccnc1.[C-]#[N+]c1ccc(CC)cc1.[C-]#[N+]c1cccc(CC)c1.
What is the InChIKey of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate?
The InChIKey is IRJJEEOGZOFVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.2C10H12O2.C9H8F4.C9H9F3O.3C9H9N.5C9H12.3C8H9Cl.3C8H9NO2.2C8H11N.2C7H9N/c1-3-9-5-7-10(8-6-9)11(12)13-4-2;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-8-5-4-6-9(7-8)10(11)12-2;1-2-6-3-4-7(10)5-8(6)9(11,12)13;1-2-7-5-3-4-6-8(7)13-9(10,11)12;1-3-8-4-6-9(10-2)7-5-8;1-3-8-5-4-6-9(7-8)10-2;1-2-8-5-3-4-6-9(8)7-10;3*1-3-9-6-4-8(2)5-7-9;2*1-3-9-6-4-5-8(2)7-9;1-2-7-3-5-8(9)6-4-7;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-3-5-8(6-4-7)9(10)11;1-2-7-4-3-5-8(6-7)9(10)11;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-4-3-5-8(9)6-7;1-2-7-5-3-4-6-8(7)9;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-5H,2H2,1H3;3-6H,2H2,1H3;2*4-7H,3H2,1H3;3-6H,2H2,1H3;5*4-7H,3H2,1-2H3;3*3-6H,2H2,1H3;3*3-6H,2H2,1H3;2*3-6H,2,9H2,1H3;2*3-6H,2H2,1H3.
What are the key properties of 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate?
1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate has a molecular weight of 3215.48 g/mol, XLogP of 55.69, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);tris(1-ethyl-4-methylbenzene);1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate is sourced from PubChem (CID 158783433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).