1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one

C176H209Br2Cl4F3N6O21 — CID 159121571

IUPAC1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one
SMILESCCC(=O)C(C)(C)C.CCC(=O)Cc1ccccc1C(F)(F)F.CCC(=O)c1cc(OC)ccc1OC.CCC(=O)c1ccc(C)cc1C.CCC(=O)c1ccc(Cl)c(Cl)c1.CCC(=O)c1ccc(N(CC)CC)cc1.CCC(=O)c1ccc(N=[N+]=[N-])cc1.CCC(=O)c1ccc2c(c1)OCCO2.CCC(=O)c1ccc2ccccc2c1.CCC(=O)c1cccc(Br)c1.CCC(=O)c1cccc([N+](=O)[O-])c1.CCC(=O)c1ccccc1.CCc1c(Cl)cccc1Cl.CCc1cc([N+](=O)[O-])ccc1OC.CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C)cc1.CCc1cccc(Br)c1.CCc1ccccc1
InChIInChI=1S/C13H19NO.C13H12O.C12H18.C11H11F3O.C11H12O3.C11H14O3.C11H14O.C9H9BrO.C9H8Cl2O.C9H9N3O.C9H11NO3.C9H9NO3.C9H10O.C9H12.C8H9Br.C8H8Cl2.C8H10.C7H14O/c1-4-13(15)11-7-9-12(10-8-11)14(5-2)6-3;1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12;1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-9(15)7-8-5-3-4-6-10(8)11(12,13)14;1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10;1-4-10(12)9-7-8(13-2)5-6-11(9)14-3;1-4-11(12)10-6-5-8(2)7-9(10)3;1-2-9(11)7-4-3-5-8(10)6-7;1-2-9(12)6-3-4-7(10)8(11)5-6;1-2-9(13)7-3-5-8(6-4-7)11-12-10;1-3-7-6-8(10(11)12)4-5-9(7)13-2;1-2-9(11)7-4-3-5-8(6-7)10(12)13;1-2-9(10)8-6-4-3-5-7-8;1-3-9-6-4-8(2)5-7-9;1-2-7-4-3-5-8(9)6-7;1-2-6-7(9)4-3-5-8(6)10;1-2-8-6-4-3-5-7-8;1-5-6(8)7(2,3)4/h7-10H,4-6H2,1-3H3;3-9H,2H2,1H3;6-9H,5H2,1-4H3;3-6H,2,7H2,1H3;3-4,7H,2,5-6H2,1H3;5-7H,4H2,1-3H3;5-7H,4H2,1-3H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3-6H,2H2,1H3;4-6H,3H2,1-2H3;3-6H,2H2,1H3;3-7H,2H2,1H3;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3-7H,2H2,1H3;5H2,1-4H3
InChIKeyKFTITCQFPDDJKE-UHFFFAOYSA-N
MW3103.24 g/mol
LogP50.44
Rot. Bonds39

About 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one

1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 159121571) has the molecular formula C176H209Br2Cl4F3N6O21 and a molecular weight of 3103.24 g/mol. Its IUPAC name is 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one
PubChem CID159121571
Molecular FormulaC176H209Br2Cl4F3N6O21
Molecular Weight3103.24 g/mol
Exact Mass3097.25
IUPAC Name1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one
SMILESCCC(=O)C(C)(C)C.CCC(=O)Cc1ccccc1C(F)(F)F.CCC(=O)c1cc(OC)ccc1OC.CCC(=O)c1ccc(C)cc1C.CCC(=O)c1ccc(Cl)c(Cl)c1.CCC(=O)c1ccc(N(CC)CC)cc1.CCC(=O)c1ccc(N=[N+]=[N-])cc1.CCC(=O)c1ccc2c(c1)OCCO2.CCC(=O)c1ccc2ccccc2c1.CCC(=O)c1cccc(Br)c1.CCC(=O)c1cccc([N+](=O)[O-])c1.CCC(=O)c1ccccc1.CCc1c(Cl)cccc1Cl.CCc1cc([N+](=O)[O-])ccc1OC.CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C)cc1.CCc1cccc(Br)c1.CCc1ccccc1
InChIInChI=1S/C13H19NO.C13H12O.C12H18.C11H11F3O.C11H12O3.C11H14O3.C11H14O.C9H9BrO.C9H8Cl2O.C9H9N3O.C9H11NO3.C9H9NO3.C9H10O.C9H12.C8H9Br.C8H8Cl2.C8H10.C7H14O/c1-4-13(15)11-7-9-12(10-8-11)14(5-2)6-3;1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12;1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-9(15)7-8-5-3-4-6-10(8)11(12,13)14;1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10;1-4-10(12)9-7-8(13-2)5-6-11(9)14-3;1-4-11(12)10-6-5-8(2)7-9(10)3;1-2-9(11)7-4-3-5-8(10)6-7;1-2-9(12)6-3-4-7(10)8(11)5-6;1-2-9(13)7-3-5-8(6-4-7)11-12-10;1-3-7-6-8(10(11)12)4-5-9(7)13-2;1-2-9(11)7-4-3-5-8(6-7)10(12)13;1-2-9(10)8-6-4-3-5-7-8;1-3-9-6-4-8(2)5-7-9;1-2-7-4-3-5-8(9)6-7;1-2-6-7(9)4-3-5-8(6)10;1-2-8-6-4-3-5-7-8;1-5-6(8)7(2,3)4/h7-10H,4-6H2,1-3H3;3-9H,2H2,1H3;6-9H,5H2,1-4H3;3-6H,2,7H2,1H3;3-4,7H,2,5-6H2,1H3;5-7H,4H2,1-3H3;5-7H,4H2,1-3H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3-6H,2H2,1H3;4-6H,3H2,1-2H3;3-6H,2H2,1H3;3-7H,2H2,1H3;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3-7H,2H2,1H3;5H2,1-4H3
InChIKeyKFTITCQFPDDJKE-UHFFFAOYSA-N
XLogP50.44
TPSA389.27 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003103.24
LogP ≤ 550.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one with MolForge

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Related Compounds

1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;2-chloro-1-ethyl-4-methylbenzene;2-chloro-4-ethyl-1-methylbenzene;1,3-dichloro-2-ethylbenzene;ethylbenzene;4-ethyl-1,2-dimethylbenzene;bis(1-ethyl-2-methylbenzene);1-ethyl-3-methylbenzene;hexakis(1-ethyl-4-methylbenzene);1-ethyl-3-nitrobenzene;1-ethyl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propylbenzene;naphthalene;propane;1,2,3,4-tetrahydronaphthalene;1,4-xylene
CID 157390336
1-(3-bromophenyl)-3-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]propan-2-one;1-(2-chloro-5-fluorophenyl)-3-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]propan-2-one;1-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]-3-(2,4-difluorophenyl)propan-2-one;1-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-chloro-4-(1,3-oxazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
CID 164979501
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene
CID 157475874
5-chloro-4-ethyl-3-methyl-1-phenylpyrazole;1-chloro-2-ethyl-4-(trifluoromethyl)benzene;2-ethyl-1-fluoro-4-methoxybenzene;2-ethyl-4-fluoro-1-methoxybenzene;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;4-ethyl-1-fluoro-2-(trifluoromethyl)benzene;2-ethyl-5-(4-nitrophenyl)furan;2-ethyl-1,3-thiazole;2-[(E)-2-methylbut-1-enyl]furan
CID 158056306
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
1-(4-acetylphenyl)-2-naphthalen-2-ylethanone;2-anthracen-2-yl-1-(2,4-dichlorophenyl)ethanone;1-(2,4-dichlorophenyl)-2-naphthalen-2-ylethanone;1-(2,4-dichlorophenyl)-3-naphthalen-2-ylpropan-1-one;1-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylethanone;2-naphthalen-2-yl-1-(4-nitrophenyl)ethanone;2-naphthalen-2-yl-1-phenylethanone
CID 158243444
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
4-bromo-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-hydroxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(3-methoxyphenyl)iminomethyl]-6-nitrophenol;4-bromo-2-[(2-methyl-4-nitrophenyl)iminomethyl]-6-nitrophenol;4-bromo-2-(naphthalen-1-yliminomethyl)-6-nitrophenol;4-bromo-2-nitro-6-[(2-propylphenyl)iminomethyl]phenol;ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 162100065
2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine
CID 158765780
5-bromo-N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methoxybenzamide;1-(3-bromophenyl)-2-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]ethanone;2,4-dichloro-N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]benzamide;[4-[2-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]acetyl]phenyl] acetate;N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-3,4-dimethylbenzamide;2-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(3-methoxyphenyl)ethanone;2-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-1-(3-methylphenyl)ethanone;2-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-1-phenylethanone
CID 165038601
3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline
CID 157395188
1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;1-bromo-2-(2,2-dimethylpropyl)benzene;1-bromo-3-(2,2-dimethylpropyl)benzene;1-bromo-4-(2,2-dimethylpropyl)benzene;4-tert-butyl-2-chloro-1-(trifluoromethoxy)benzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethyl)benzene;2-chloro-4-(2,2-dimethylpropyl)-1-methoxybenzene;2-chloro-4-(2,2-dimethylpropyl)-1-(trifluoromethoxy)benzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;1-(2,2-dimethylpropyl)-2-methylbenzene;1-(2,2-dimethylpropyl)-3-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-2-(trifluoromethyl)benzene
CID 158251100

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one (CID 159121571) is 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one is CCC(=O)C(C)(C)C.CCC(=O)Cc1ccccc1C(F)(F)F.CCC(=O)c1cc(OC)ccc1OC.CCC(=O)c1ccc(C)cc1C.CCC(=O)c1ccc(Cl)c(Cl)c1.CCC(=O)c1ccc(N(CC)CC)cc1.CCC(=O)c1ccc(N=[N+]=[N-])cc1.CCC(=O)c1ccc2c(c1)OCCO2.CCC(=O)c1ccc2ccccc2c1.CCC(=O)c1cccc(Br)c1.CCC(=O)c1cccc([N+](=O)[O-])c1.CCC(=O)c1ccccc1.CCc1c(Cl)cccc1Cl.CCc1cc([N+](=O)[O-])ccc1OC.CCc1ccc(C(C)(C)C)cc1.CCc1ccc(C)cc1.CCc1cccc(Br)c1.CCc1ccccc1.
What is the InChIKey of 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is KFTITCQFPDDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C13H12O.C12H18.C11H11F3O.C11H12O3.C11H14O3.C11H14O.C9H9BrO.C9H8Cl2O.C9H9N3O.C9H11NO3.C9H9NO3.C9H10O.C9H12.C8H9Br.C8H8Cl2.C8H10.C7H14O/c1-4-13(15)11-7-9-12(10-8-11)14(5-2)6-3;1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12;1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-9(15)7-8-5-3-4-6-10(8)11(12,13)14;1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10;1-4-10(12)9-7-8(13-2)5-6-11(9)14-3;1-4-11(12)10-6-5-8(2)7-9(10)3;1-2-9(11)7-4-3-5-8(10)6-7;1-2-9(12)6-3-4-7(10)8(11)5-6;1-2-9(13)7-3-5-8(6-4-7)11-12-10;1-3-7-6-8(10(11)12)4-5-9(7)13-2;1-2-9(11)7-4-3-5-8(6-7)10(12)13;1-2-9(10)8-6-4-3-5-7-8;1-3-9-6-4-8(2)5-7-9;1-2-7-4-3-5-8(9)6-7;1-2-6-7(9)4-3-5-8(6)10;1-2-8-6-4-3-5-7-8;1-5-6(8)7(2,3)4/h7-10H,4-6H2,1-3H3;3-9H,2H2,1H3;6-9H,5H2,1-4H3;3-6H,2,7H2,1H3;3-4,7H,2,5-6H2,1H3;5-7H,4H2,1-3H3;5-7H,4H2,1-3H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3-6H,2H2,1H3;4-6H,3H2,1-2H3;3-6H,2H2,1H3;3-7H,2H2,1H3;4-7H,3H2,1-2H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3-7H,2H2,1H3;5H2,1-4H3.
What are the key properties of 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one?
1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 3103.24 g/mol, XLogP of 50.44, 39 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)propan-1-one;1-bromo-3-ethylbenzene;1-(3-bromophenyl)propan-1-one;1-tert-butyl-4-ethylbenzene;1,3-dichloro-2-ethylbenzene;1-(3,4-dichlorophenyl)propan-1-one;1-[4-(diethylamino)phenyl]propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;1-(2,5-dimethoxyphenyl)propan-1-one;2,2-dimethylpentan-3-one;1-(2,4-dimethylphenyl)propan-1-one;ethylbenzene;2-ethyl-1-methoxy-4-nitrobenzene;1-ethyl-4-methylbenzene;1-naphthalen-2-ylpropan-1-one;1-(3-nitrophenyl)propan-1-one;1-phenylpropan-1-one;1-[2-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 159121571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).