dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate

C37H37BrF2K2N4O9 — CID 159898600

IUPACdipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
SMILESO=CO[O-].Oc1ccc(F)cc1.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(F)cc2)cc1C.[H-].[K+].[K+]
InChIInChI=1S/C18H17FN2O3.C12H13BrN2O2.C6H5FO.CH2O3.2K.H/c1-12-10-14(6-9-16(12)20-3)21-17(22)18(2,23)11-24-15-7-4-13(19)5-8-15;1-8-6-9(4-5-10(8)14-3)15-11(16)12(2,17)7-13;7-5-1-3-6(8)4-2-5;2-1-4-3;;;/h4-10,23H,11H2,1-2H3,(H,21,22);4-6,17H,7H2,1-2H3,(H,15,16);1-4,8H;1,3H;;;/q;;;;2*+1;-1/p-1/t18-;12-;;;;;/m00...../s1
InChIKeyIPILXJMUVCFCFV-RIBRQWCCSA-M
MW877.82 g/mol
LogP0.17
Rot. Bonds9

About dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate

dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate (PubChem CID 159898600) has the molecular formula C37H37BrF2K2N4O9 and a molecular weight of 877.82 g/mol. Its IUPAC name is dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
PubChem CID159898600
Molecular FormulaC37H37BrF2K2N4O9
Molecular Weight877.82 g/mol
Exact Mass876.10
IUPAC Namedipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
SMILESO=CO[O-].Oc1ccc(F)cc1.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(F)cc2)cc1C.[H-].[K+].[K+]
InChIInChI=1S/C18H17FN2O3.C12H13BrN2O2.C6H5FO.CH2O3.2K.H/c1-12-10-14(6-9-16(12)20-3)21-17(22)18(2,23)11-24-15-7-4-13(19)5-8-15;1-8-6-9(4-5-10(8)14-3)15-11(16)12(2,17)7-13;7-5-1-3-6(8)4-2-5;2-1-4-3;;;/h4-10,23H,11H2,1-2H3,(H,21,22);4-6,17H,7H2,1-2H3,(H,15,16);1-4,8H;1,3H;;;/q;;;;2*+1;-1/p-1/t18-;12-;;;;;/m00...../s1
InChIKeyIPILXJMUVCFCFV-RIBRQWCCSA-M
XLogP0.17
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500877.82
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-chloro-3-fluorophenol;(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;iodo thiohypoiodite;oxido formate
CID 158936788
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
(2S)-N-(4-bromo-3-methylphenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 58619254
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methylpropanamide
CID 58619244
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane
CID 162093360
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
CID 162172591
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;vanadium
CID 161424128
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2S)-N-(4-bromo-3-fluorophenyl)-3-(4-bromophenoxy)-2-hydroxy-2-methylpropanamide
CID 59129777
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate?
The IUPAC name of dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate (CID 159898600) is dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate.
What is the SMILES notation for dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate?
The canonical SMILES for dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate is O=CO[O-].Oc1ccc(F)cc1.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)COc2ccc(F)cc2)cc1C.[H-].[K+].[K+].
What is the InChIKey of dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate?
The InChIKey is IPILXJMUVCFCFV-RIBRQWCCSA-M. The full InChI is InChI=1S/C18H17FN2O3.C12H13BrN2O2.C6H5FO.CH2O3.2K.H/c1-12-10-14(6-9-16(12)20-3)21-17(22)18(2,23)11-24-15-7-4-13(19)5-8-15;1-8-6-9(4-5-10(8)14-3)15-11(16)12(2,17)7-13;7-5-1-3-6(8)4-2-5;2-1-4-3;;;/h4-10,23H,11H2,1-2H3,(H,21,22);4-6,17H,7H2,1-2H3,(H,15,16);1-4,8H;1,3H;;;/q;;;;2*+1;-1/p-1/t18-;12-;;;;;/m00...../s1.
What are the key properties of dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate?
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate has a molecular weight of 877.82 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate is sourced from PubChem (CID 159898600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).