2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride

C61H68BCl13F4N6O13 — CID 160931691

IUPAC2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride
SMILESCOC(=O)[C@@H](C)Oc1c(Cl)cccc1Cl.COC(=O)[C@H](C)O.COC(=[NH2+])[C@@H](C)Oc1c(Cl)cccc1Cl.C[C@@H](Oc1c(Cl)cccc1Cl)C(N)=O.C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1.C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl.FB(F)F.Oc1c(Cl)cccc1Cl.[F-]
InChIInChI=1S/2C11H12Cl2N2O.C10H11Cl2NO2.C10H10Cl2O3.C9H9Cl2NO2.C6H4Cl2O.C4H8O3.BF3.ClH.FH/c2*1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;2*1-6(10(13)14-2)15-9-7(11)4-3-5-8(9)12;1-5(9(12)13)14-8-6(10)3-2-4-7(8)11;7-4-2-1-3-5(8)6(4)9;1-3(5)4(6)7-2;2-1(3)4;;/h2*2-4,7H,5-6H2,1H3,(H,14,15);3-6,13H,1-2H3;3-6H,1-2H3;2-5H,1H3,(H2,12,13);1-3,9H;3,5H,1-2H3;;2*1H/t2*7-;2*6-;5-;;3-;;;/m11111.0.../s1
InChIKeyVVQKGFQXFBWVOU-FWJNADBCSA-N
MW1640.94 g/mol
LogP12.81
Rot. Bonds16

About 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride

2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride (PubChem CID 160931691) has the molecular formula C61H68BCl13F4N6O13 and a molecular weight of 1640.94 g/mol. Its IUPAC name is 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride.

Molecular Properties

Compound Name2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride
PubChem CID160931691
Molecular FormulaC61H68BCl13F4N6O13
Molecular Weight1640.94 g/mol
Exact Mass1634.08
IUPAC Name2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride
SMILESCOC(=O)[C@@H](C)Oc1c(Cl)cccc1Cl.COC(=O)[C@H](C)O.COC(=[NH2+])[C@@H](C)Oc1c(Cl)cccc1Cl.C[C@@H](Oc1c(Cl)cccc1Cl)C(N)=O.C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1.C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl.FB(F)F.Oc1c(Cl)cccc1Cl.[F-]
InChIInChI=1S/2C11H12Cl2N2O.C10H11Cl2NO2.C10H10Cl2O3.C9H9Cl2NO2.C6H4Cl2O.C4H8O3.BF3.ClH.FH/c2*1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;2*1-6(10(13)14-2)15-9-7(11)4-3-5-8(9)12;1-5(9(12)13)14-8-6(10)3-2-4-7(8)11;7-4-2-1-3-5(8)6(4)9;1-3(5)4(6)7-2;2-1(3)4;;/h2*2-4,7H,5-6H2,1H3,(H,14,15);3-6,13H,1-2H3;3-6H,1-2H3;2-5H,1H3,(H2,12,13);1-3,9H;3,5H,1-2H3;;2*1H/t2*7-;2*6-;5-;;3-;;;/m11111.0.../s1
InChIKeyVVQKGFQXFBWVOU-FWJNADBCSA-N
XLogP12.81
TPSA265.90 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001640.94
LogP ≤ 512.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride with MolForge

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Related Compounds

2-[1-(2-chloro-6-(18F)fluorophenoxy)ethyl]-4,5-dihydro-1H-imidazole
CID 46851237
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
2-(2-amino-6-chlorophenoxy)-N,N-dimethylpropanamide
CID 107715840
2-[2-(2-aminoethyl)-6-chlorophenoxy]propanamide
CID 112615054
(2R)-2-(2,3-dichlorophenoxy)propanamide
CID 7372370
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 112610531
methyl 2-(2-amino-6-fluorophenoxy)propanoate
CID 104831172
2-[1-(2,3-dichlorophenoxy)butyl]-4,5-dihydro-1H-imidazole
CID 23454825
methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate
CID 57480281
5-[1-(2,6-dichlorophenoxy)ethyl]-3,4-dihydro-2H-pyrrole;hydrochloride
CID 162314738

Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride?
The IUPAC name of 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride (CID 160931691) is 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride.
What is the SMILES notation for 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride?
The canonical SMILES for 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride is COC(=O)[C@@H](C)Oc1c(Cl)cccc1Cl.COC(=O)[C@H](C)O.COC(=[NH2+])[C@@H](C)Oc1c(Cl)cccc1Cl.C[C@@H](Oc1c(Cl)cccc1Cl)C(N)=O.C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1.C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl.FB(F)F.Oc1c(Cl)cccc1Cl.[F-].
What is the InChIKey of 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride?
The InChIKey is VVQKGFQXFBWVOU-FWJNADBCSA-N. The full InChI is InChI=1S/2C11H12Cl2N2O.C10H11Cl2NO2.C10H10Cl2O3.C9H9Cl2NO2.C6H4Cl2O.C4H8O3.BF3.ClH.FH/c2*1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;2*1-6(10(13)14-2)15-9-7(11)4-3-5-8(9)12;1-5(9(12)13)14-8-6(10)3-2-4-7(8)11;7-4-2-1-3-5(8)6(4)9;1-3(5)4(6)7-2;2-1(3)4;;/h2*2-4,7H,5-6H2,1H3,(H,14,15);3-6,13H,1-2H3;3-6H,1-2H3;2-5H,1H3,(H2,12,13);1-3,9H;3,5H,1-2H3;;2*1H/t2*7-;2*6-;5-;;3-;;;/m11111.0.../s1.
What are the key properties of 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride?
2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride has a molecular weight of 1640.94 g/mol, XLogP of 12.81, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorophenol;bis(2-[(1R)-1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole);[(2R)-2-(2,6-dichlorophenoxy)-1-methoxypropylidene]azanium;(2R)-2-(2,6-dichlorophenoxy)propanamide;methyl (2R)-2-(2,6-dichlorophenoxy)propanoate;methyl (2S)-2-hydroxypropanoate;trifluoroborane;fluoride;hydrochloride is sourced from PubChem (CID 160931691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).