1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene

C274H309BrF9N11O12S — CID 165089346

IUPAC1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene
SMILESCC=C(c1ccccc1)c1ccccc1.CCC(C)(C)c1ccccc1.CCCCC(=O)O.CCCc1c2ccccc2cc2ccccc12.CCCc1cccc2ccccc12.CCSc1ccccc1Br.CCc1c[nH]c2ccc(F)cc12.CCc1cc(F)c(F)c(F)c1.CCc1cc(F)cc(F)c1.CCc1cc(OC)c(OC)c(OC)c1.CCc1ccc(C)cc1.CCc1ccc(F)cc1F.CCc1ccc(O)cc1.CCc1ccc(OCCOC)cc1.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.Cc1c2ccccc2cc2ccccc12.Cc1c[nH]c2ccc(F)cc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1ccc(-c2cc(C)cc(N3CCOCC3)n2)cc1.Cc1cccc(-c2cc(C)cc(N3CCOCC3)n2)c1.Cc1cccc(-c2cc(C)ccn2)c1.Cc1cccc(C)c1C.Cc1ccnc(N2CCCCC2)c1
InChIInChI=1S/2C17H20N2O.C17H16.C15H12.C15H14.C14H14O.C13H13N.C13H14.C11H16N2.C11H16O3.C11H16O2.C11H16.C10H10FN.C10H9NO.C9H8FN.C9H9N.2C9H12.C8H9BrS.C8H7F3.2C8H8F2.C8H10O.C8H10.C5H10O2/c1-13-3-5-15(6-4-13)16-11-14(2)12-17(18-16)19-7-9-20-10-8-19;1-13-4-3-5-15(10-13)16-11-14(2)12-17(18-16)19-6-8-20-9-7-19;1-2-7-17-15-10-5-3-8-13(15)12-14-9-4-6-11-16(14)17;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-10-5-6-12-11(9-10)13-7-3-2-4-8-13;1-5-8-6-9(12-2)11(14-4)10(7-8)13-3;1-3-10-4-6-11(7-5-10)13-9-8-12-2;1-4-11(2,3)10-8-6-5-7-9-10;1-2-7-6-12-10-4-3-8(11)5-9(7)10;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-6-5-11-9-3-2-7(10)4-8(6)9;1-7-6-10-9-5-3-2-4-8(7)9;1-7-5-4-6-8(2)9(7)3;1-3-9-6-4-8(2)5-7-9;1-2-10-8-6-4-3-5-7(8)9;1-2-5-3-6(9)8(11)7(10)4-5;1-2-6-3-7(9)5-8(10)4-6;1-2-6-3-4-7(9)5-8(6)10;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8;1-2-3-4-5(6)7/h3-6,11-12H,7-10H2,1-2H3;3-5,10-12H,6-9H2,1-2H3;3-6,8-12H,2,7H2,1H3;2-10H,1H3;2-12H,1H3;3-11H,2H2,1H3;3-9H,1-2H3;3-5,7-10H,2,6H2,1H3;5-6,9H,2-4,7-8H2,1H3;6-7H,5H2,1-4H3;4-7H,3,8-9H2,1-2H3;5-9H,4H2,1-3H3;3-6,12H,2H2,1H3;2-6H,1H3,(H,11,12);2-5,11H,1H3;2-6,10H,1H3;4-6H,1-3H3;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-4H,2H2,1H3;2*3-5H,2H2,1H3;3-6,9H,2H2,1H3;3-7H,2H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyWLAVTKLXNYDVJM-UHFFFAOYSA-N
MW4231.50 g/mol
LogP73.01
Rot. Bonds38

About 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene

1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene (PubChem CID 165089346) has the molecular formula C274H309BrF9N11O12S and a molecular weight of 4231.50 g/mol. Its IUPAC name is 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene
PubChem CID165089346
Molecular FormulaC274H309BrF9N11O12S
Molecular Weight4231.50 g/mol
Exact Mass4227.27
IUPAC Name1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene
SMILESCC=C(c1ccccc1)c1ccccc1.CCC(C)(C)c1ccccc1.CCCCC(=O)O.CCCc1c2ccccc2cc2ccccc12.CCCc1cccc2ccccc12.CCSc1ccccc1Br.CCc1c[nH]c2ccc(F)cc12.CCc1cc(F)c(F)c(F)c1.CCc1cc(F)cc(F)c1.CCc1cc(OC)c(OC)c(OC)c1.CCc1ccc(C)cc1.CCc1ccc(F)cc1F.CCc1ccc(O)cc1.CCc1ccc(OCCOC)cc1.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.Cc1c2ccccc2cc2ccccc12.Cc1c[nH]c2ccc(F)cc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1ccc(-c2cc(C)cc(N3CCOCC3)n2)cc1.Cc1cccc(-c2cc(C)cc(N3CCOCC3)n2)c1.Cc1cccc(-c2cc(C)ccn2)c1.Cc1cccc(C)c1C.Cc1ccnc(N2CCCCC2)c1
InChIInChI=1S/2C17H20N2O.C17H16.C15H12.C15H14.C14H14O.C13H13N.C13H14.C11H16N2.C11H16O3.C11H16O2.C11H16.C10H10FN.C10H9NO.C9H8FN.C9H9N.2C9H12.C8H9BrS.C8H7F3.2C8H8F2.C8H10O.C8H10.C5H10O2/c1-13-3-5-15(6-4-13)16-11-14(2)12-17(18-16)19-7-9-20-10-8-19;1-13-4-3-5-15(10-13)16-11-14(2)12-17(18-16)19-6-8-20-9-7-19;1-2-7-17-15-10-5-3-8-13(15)12-14-9-4-6-11-16(14)17;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-10-5-6-12-11(9-10)13-7-3-2-4-8-13;1-5-8-6-9(12-2)11(14-4)10(7-8)13-3;1-3-10-4-6-11(7-5-10)13-9-8-12-2;1-4-11(2,3)10-8-6-5-7-9-10;1-2-7-6-12-10-4-3-8(11)5-9(7)10;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-6-5-11-9-3-2-7(10)4-8(6)9;1-7-6-10-9-5-3-2-4-8(7)9;1-7-5-4-6-8(2)9(7)3;1-3-9-6-4-8(2)5-7-9;1-2-10-8-6-4-3-5-7(8)9;1-2-5-3-6(9)8(11)7(10)4-5;1-2-6-3-7(9)5-8(10)4-6;1-2-6-3-4-7(9)5-8(6)10;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8;1-2-3-4-5(6)7/h3-6,11-12H,7-10H2,1-2H3;3-5,10-12H,6-9H2,1-2H3;3-6,8-12H,2,7H2,1H3;2-10H,1H3;2-12H,1H3;3-11H,2H2,1H3;3-9H,1-2H3;3-5,7-10H,2,6H2,1H3;5-6,9H,2-4,7-8H2,1H3;6-7H,5H2,1-4H3;4-7H,3,8-9H2,1-2H3;5-9H,4H2,1-3H3;3-6,12H,2H2,1H3;2-6H,1H3,(H,11,12);2-5,11H,1H3;2-6,10H,1H3;4-6H,1-3H3;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-4H,2H2,1H3;2*3-5H,2H2,1H3;3-6,9H,2H2,1H3;3-7H,2H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyWLAVTKLXNYDVJM-UHFFFAOYSA-N
XLogP73.01
TPSA272.88 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms308
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004231.50
LogP ≤ 573.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene?
The IUPAC name of 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene (CID 165089346) is 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene.
What is the SMILES notation for 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene?
The canonical SMILES for 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene is CC=C(c1ccccc1)c1ccccc1.CCC(C)(C)c1ccccc1.CCCCC(=O)O.CCCc1c2ccccc2cc2ccccc12.CCCc1cccc2ccccc12.CCSc1ccccc1Br.CCc1c[nH]c2ccc(F)cc12.CCc1cc(F)c(F)c(F)c1.CCc1cc(F)cc(F)c1.CCc1cc(OC)c(OC)c(OC)c1.CCc1ccc(C)cc1.CCc1ccc(F)cc1F.CCc1ccc(O)cc1.CCc1ccc(OCCOC)cc1.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.Cc1c2ccccc2cc2ccccc12.Cc1c[nH]c2ccc(F)cc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1ccc(-c2cc(C)cc(N3CCOCC3)n2)cc1.Cc1cccc(-c2cc(C)cc(N3CCOCC3)n2)c1.Cc1cccc(-c2cc(C)ccn2)c1.Cc1cccc(C)c1C.Cc1ccnc(N2CCCCC2)c1.
What is the InChIKey of 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene?
The InChIKey is WLAVTKLXNYDVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20N2O.C17H16.C15H12.C15H14.C14H14O.C13H13N.C13H14.C11H16N2.C11H16O3.C11H16O2.C11H16.C10H10FN.C10H9NO.C9H8FN.C9H9N.2C9H12.C8H9BrS.C8H7F3.2C8H8F2.C8H10O.C8H10.C5H10O2/c1-13-3-5-15(6-4-13)16-11-14(2)12-17(18-16)19-7-9-20-10-8-19;1-13-4-3-5-15(10-13)16-11-14(2)12-17(18-16)19-6-8-20-9-7-19;1-2-7-17-15-10-5-3-8-13(15)12-14-9-4-6-11-16(14)17;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-10-5-6-12-11(9-10)13-7-3-2-4-8-13;1-5-8-6-9(12-2)11(14-4)10(7-8)13-3;1-3-10-4-6-11(7-5-10)13-9-8-12-2;1-4-11(2,3)10-8-6-5-7-9-10;1-2-7-6-12-10-4-3-8(11)5-9(7)10;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-6-5-11-9-3-2-7(10)4-8(6)9;1-7-6-10-9-5-3-2-4-8(7)9;1-7-5-4-6-8(2)9(7)3;1-3-9-6-4-8(2)5-7-9;1-2-10-8-6-4-3-5-7(8)9;1-2-5-3-6(9)8(11)7(10)4-5;1-2-6-3-7(9)5-8(10)4-6;1-2-6-3-4-7(9)5-8(6)10;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8;1-2-3-4-5(6)7/h3-6,11-12H,7-10H2,1-2H3;3-5,10-12H,6-9H2,1-2H3;3-6,8-12H,2,7H2,1H3;2-10H,1H3;2-12H,1H3;3-11H,2H2,1H3;3-9H,1-2H3;3-5,7-10H,2,6H2,1H3;5-6,9H,2-4,7-8H2,1H3;6-7H,5H2,1-4H3;4-7H,3,8-9H2,1-2H3;5-9H,4H2,1-3H3;3-6,12H,2H2,1H3;2-6H,1H3,(H,11,12);2-5,11H,1H3;2-6,10H,1H3;4-6H,1-3H3;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-4H,2H2,1H3;2*3-5H,2H2,1H3;3-6,9H,2H2,1H3;3-7H,2H2,1H3;2-4H2,1H3,(H,6,7).
What are the key properties of 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene?
1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene has a molecular weight of 4231.50 g/mol, XLogP of 73.01, 38 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethylsulfanylbenzene;ethylbenzene;1-ethyl-2,4-difluorobenzene;1-ethyl-3,5-difluorobenzene;3-ethyl-5-fluoro-1H-indole;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trifluorobenzene;5-ethyl-1,2,3-trimethoxybenzene;5-fluoro-3-methyl-1H-indole;9-methylanthracene;2-methylbutan-2-ylbenzene;3-methyl-1H-indole;4-methyl-2-(3-methylphenyl)pyridine;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;4-methyl-2-piperidin-1-ylpyridine;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylprop-1-enylbenzene;9-propylanthracene;1-propylnaphthalene;1,2,3-trimethylbenzene is sourced from PubChem (CID 165089346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).