2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride

C202H324Br4Cl2F5N5O33Si2 — CID 159932783

IUPAC2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride
SMILESCCCCCCCCOc1ccc(Br)cc1C=O.CCCCCCCCOc1ccc(Br)cc1CO.CCCCCCCCOc1ccc(Br)cc1CO[Si](C)(C)C(C)(C)C.CCCCCCCCOc1ccc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CO[Si](C)(C)C(C)(C)C.CCCCCCCCOc1ccc(CCC(N)(CO)CO)cc1CF.CCCCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CF.CCCCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CO.CCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1C(F)(F)F.COc1ccc(C(=O)CBr)cc1C.COc1ccc(C(C)=O)cc1C.Cl.Cl
InChIInChI=1S/C34H57NO6Si.C28H46FNO5.C28H47NO6.C21H37BrO2Si.C21H34F3NO3.C20H34FNO3.C15H23BrO2.C15H21BrO2.C10H11BrO2.C10H12O2.2ClH/c1-12-13-14-15-16-17-22-37-29-19-18-27(23-28(29)24-40-42(10,11)32(5,6)7)20-21-34(25-38-33(8,9)39-26-34)35-30(36)41-31(2,3)4;1-7-8-9-10-11-12-17-32-24-14-13-22(18-23(24)19-29)15-16-28(20-33-27(5,6)34-21-28)30-25(31)35-26(2,3)4;1-7-8-9-10-11-12-17-32-24-14-13-22(18-23(24)19-30)15-16-28(20-33-27(5,6)34-21-28)29-25(31)35-26(2,3)4;1-7-8-9-10-11-12-15-23-20-14-13-19(22)16-18(20)17-24-25(5,6)21(2,3)4;1-4-5-6-7-8-13-28-19-10-9-17(14-18(19)21(22,23)24)11-12-20(15-26,16-27)25(2)3;1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-24;2*1-2-3-4-5-6-7-10-18-15-9-8-14(16)11-13(15)12-17;1-7-5-8(9(12)6-11)3-4-10(7)13-2;1-7-6-9(8(2)11)4-5-10(7)12-3;;/h18-19,23H,12-17,22,24-26H2,1-11H3,(H,35,36);13-14,18H,7-12,15-17,19-21H2,1-6H3,(H,30,31);13-14,18,30H,7-12,15-17,19-21H2,1-6H3,(H,29,31);13-14,16H,7-12,15,17H2,1-6H3;9-10,14,26-27H,4-8,11-13,15-16H2,1-3H3;8-9,13,23-24H,2-7,10-12,14-16,22H2,1H3;8-9,11,17H,2-7,10,12H2,1H3;8-9,11-12H,2-7,10H2,1H3;3-5H,6H2,1-2H3;4-6H,1-3H3;2*1H
InChIKeyJOCBROZQMVTLRP-UHFFFAOYSA-N
MW3892.50 g/mol
LogP51.92
Rot. Bonds99

About 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride

2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride (PubChem CID 159932783) has the molecular formula C202H324Br4Cl2F5N5O33Si2 and a molecular weight of 3892.50 g/mol. Its IUPAC name is 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride
PubChem CID159932783
Molecular FormulaC202H324Br4Cl2F5N5O33Si2
Molecular Weight3892.50 g/mol
Exact Mass3884.94
IUPAC Name2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride
SMILESCCCCCCCCOc1ccc(Br)cc1C=O.CCCCCCCCOc1ccc(Br)cc1CO.CCCCCCCCOc1ccc(Br)cc1CO[Si](C)(C)C(C)(C)C.CCCCCCCCOc1ccc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CO[Si](C)(C)C(C)(C)C.CCCCCCCCOc1ccc(CCC(N)(CO)CO)cc1CF.CCCCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CF.CCCCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CO.CCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1C(F)(F)F.COc1ccc(C(=O)CBr)cc1C.COc1ccc(C(C)=O)cc1C.Cl.Cl
InChIInChI=1S/C34H57NO6Si.C28H46FNO5.C28H47NO6.C21H37BrO2Si.C21H34F3NO3.C20H34FNO3.C15H23BrO2.C15H21BrO2.C10H11BrO2.C10H12O2.2ClH/c1-12-13-14-15-16-17-22-37-29-19-18-27(23-28(29)24-40-42(10,11)32(5,6)7)20-21-34(25-38-33(8,9)39-26-34)35-30(36)41-31(2,3)4;1-7-8-9-10-11-12-17-32-24-14-13-22(18-23(24)19-29)15-16-28(20-33-27(5,6)34-21-28)30-25(31)35-26(2,3)4;1-7-8-9-10-11-12-17-32-24-14-13-22(18-23(24)19-30)15-16-28(20-33-27(5,6)34-21-28)29-25(31)35-26(2,3)4;1-7-8-9-10-11-12-15-23-20-14-13-19(22)16-18(20)17-24-25(5,6)21(2,3)4;1-4-5-6-7-8-13-28-19-10-9-17(14-18(19)21(22,23)24)11-12-20(15-26,16-27)25(2)3;1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-24;2*1-2-3-4-5-6-7-10-18-15-9-8-14(16)11-13(15)12-17;1-7-5-8(9(12)6-11)3-4-10(7)13-2;1-7-6-9(8(2)11)4-5-10(7)12-3;;/h18-19,23H,12-17,22,24-26H2,1-11H3,(H,35,36);13-14,18H,7-12,15-17,19-21H2,1-6H3,(H,30,31);13-14,18,30H,7-12,15-17,19-21H2,1-6H3,(H,29,31);13-14,16H,7-12,15,17H2,1-6H3;9-10,14,26-27H,4-8,11-13,15-16H2,1-3H3;8-9,13,23-24H,2-7,10-12,14-16,22H2,1H3;8-9,11,17H,2-7,10,12H2,1H3;8-9,11-12H,2-7,10H2,1H3;3-5H,6H2,1-2H3;4-6H,1-3H3;2*1H
InChIKeyJOCBROZQMVTLRP-UHFFFAOYSA-N
XLogP51.92
TPSA482.98 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds99
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003892.50
LogP ≤ 551.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride with MolForge

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Related Compounds

2-amino-2-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;[2-amino-4-[4-hexoxy-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;[2-amino-2-(hydroxymethyl)-4-[4-octoxy-3-(trifluoromethyl)phenyl]butyl] dihydrogen phosphate;tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate;tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[5-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[1-hydroxy-3-(methoxymethoxy)-2-methylpropan-2-yl]carbamate;tert-butyl N-[4-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate;tert-butyl N-[1-(methoxymethoxy)-2-methyl-3-oxopropan-2-yl]carbamate;ditert-butyl [4-[2-[4-hexoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate;hydrochloride
CID 161184345
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
CID 59407623
tert-butyl N-[5-[2-[3-(1-adamantyl)-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 66726408
tert-butyl 4-[[[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 72529202
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
CID 88937585
CID 88937585
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 142738234
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
2-amino-2-[2-[4-hex-5-enoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 89142973

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride?
The IUPAC name of 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride (CID 159932783) is 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride?
The canonical SMILES for 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride is CCCCCCCCOc1ccc(Br)cc1C=O.CCCCCCCCOc1ccc(Br)cc1CO.CCCCCCCCOc1ccc(Br)cc1CO[Si](C)(C)C(C)(C)C.CCCCCCCCOc1ccc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CO[Si](C)(C)C(C)(C)C.CCCCCCCCOc1ccc(CCC(N)(CO)CO)cc1CF.CCCCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CF.CCCCCCCCOc1ccc(CCC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1CO.CCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1C(F)(F)F.COc1ccc(C(=O)CBr)cc1C.COc1ccc(C(C)=O)cc1C.Cl.Cl.
What is the InChIKey of 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride?
The InChIKey is JOCBROZQMVTLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO6Si.C28H46FNO5.C28H47NO6.C21H37BrO2Si.C21H34F3NO3.C20H34FNO3.C15H23BrO2.C15H21BrO2.C10H11BrO2.C10H12O2.2ClH/c1-12-13-14-15-16-17-22-37-29-19-18-27(23-28(29)24-40-42(10,11)32(5,6)7)20-21-34(25-38-33(8,9)39-26-34)35-30(36)41-31(2,3)4;1-7-8-9-10-11-12-17-32-24-14-13-22(18-23(24)19-29)15-16-28(20-33-27(5,6)34-21-28)30-25(31)35-26(2,3)4;1-7-8-9-10-11-12-17-32-24-14-13-22(18-23(24)19-30)15-16-28(20-33-27(5,6)34-21-28)29-25(31)35-26(2,3)4;1-7-8-9-10-11-12-15-23-20-14-13-19(22)16-18(20)17-24-25(5,6)21(2,3)4;1-4-5-6-7-8-13-28-19-10-9-17(14-18(19)21(22,23)24)11-12-20(15-26,16-27)25(2)3;1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-24;2*1-2-3-4-5-6-7-10-18-15-9-8-14(16)11-13(15)12-17;1-7-5-8(9(12)6-11)3-4-10(7)13-2;1-7-6-9(8(2)11)4-5-10(7)12-3;;/h18-19,23H,12-17,22,24-26H2,1-11H3,(H,35,36);13-14,18H,7-12,15-17,19-21H2,1-6H3,(H,30,31);13-14,18,30H,7-12,15-17,19-21H2,1-6H3,(H,29,31);13-14,16H,7-12,15,17H2,1-6H3;9-10,14,26-27H,4-8,11-13,15-16H2,1-3H3;8-9,13,23-24H,2-7,10-12,14-16,22H2,1H3;8-9,11,17H,2-7,10,12H2,1H3;8-9,11-12H,2-7,10H2,1H3;3-5H,6H2,1-2H3;4-6H,1-3H3;2*1H.
What are the key properties of 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride?
2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride has a molecular weight of 3892.50 g/mol, XLogP of 51.92, 99 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]propane-1,3-diol;2-bromo-1-(4-methoxy-3-methylphenyl)ethanone;5-bromo-2-octoxybenzaldehyde;(5-bromo-2-octoxyphenyl)methanol;(5-bromo-2-octoxyphenyl)methoxy-tert-butyl-dimethylsilane;tert-butyl N-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-octoxyphenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(fluoromethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;tert-butyl N-[5-[2-[3-(hydroxymethyl)-4-octoxyphenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate;2-(dimethylamino)-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;1-(4-methoxy-3-methylphenyl)ethanone;dihydrochloride is sourced from PubChem (CID 159932783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).