[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate

C38H40BBrF2N4O12 — CID 158556278

IUPAC[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate
SMILESCC/C=C/c1ccc(F)c(-c2cc(N(O)C(=O)OC)cnc2C)c1.CC/C=C/c1ccc(F)c(B(O)O)c1.COC(=O)N(O)c1cnc(C)c(Br)c1.O=C=O.O=C=O
InChIInChI=1S/C18H19FN2O3.C10H12BFO2.C8H9BrN2O3.2CO2/c1-4-5-6-13-7-8-17(19)16(9-13)15-10-14(11-20-12(15)2)21(23)18(22)24-3;1-2-3-4-8-5-6-10(12)9(7-8)11(13)14;1-5-7(9)3-6(4-10-5)11(13)8(12)14-2;2*2-1-3/h5-11,23H,4H2,1-3H3;3-7,13-14H,2H2,1H3;3-4,13H,1-2H3;;/b6-5+;4-3+;;;
InChIKeyHQIJWGNYCMYHIG-JDWMQQCWSA-N
MW873.47 g/mol
LogP6.46
Rot. Bonds8

About [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate

[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate (PubChem CID 158556278) has the molecular formula C38H40BBrF2N4O12 and a molecular weight of 873.47 g/mol. Its IUPAC name is [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate.

Molecular Properties

Compound Name[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate
PubChem CID158556278
Molecular FormulaC38H40BBrF2N4O12
Molecular Weight873.47 g/mol
Exact Mass872.19
IUPAC Name[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate
SMILESCC/C=C/c1ccc(F)c(-c2cc(N(O)C(=O)OC)cnc2C)c1.CC/C=C/c1ccc(F)c(B(O)O)c1.COC(=O)N(O)c1cnc(C)c(Br)c1.O=C=O.O=C=O
InChIInChI=1S/C18H19FN2O3.C10H12BFO2.C8H9BrN2O3.2CO2/c1-4-5-6-13-7-8-17(19)16(9-13)15-10-14(11-20-12(15)2)21(23)18(22)24-3;1-2-3-4-8-5-6-10(12)9(7-8)11(13)14;1-5-7(9)3-6(4-10-5)11(13)8(12)14-2;2*2-1-3/h5-11,23H,4H2,1-3H3;3-7,13-14H,2H2,1H3;3-4,13H,1-2H3;;/b6-5+;4-3+;;;
InChIKeyHQIJWGNYCMYHIG-JDWMQQCWSA-N
XLogP6.46
TPSA234.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.47
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157612364
5-Bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane
CID 157866956
2-(3-Bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine
CID 158178789
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
CID 158554007
2-(3-Bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine
CID 158800539
2-(3-Bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine
CID 158855254
2-(3-Bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine
CID 159143897
5-Bromopyridin-3-amine;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)pyridin-3-amine;methane
CID 159428794

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate?
The IUPAC name of [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate (CID 158556278) is [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate.
What is the SMILES notation for [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate?
The canonical SMILES for [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate is CC/C=C/c1ccc(F)c(-c2cc(N(O)C(=O)OC)cnc2C)c1.CC/C=C/c1ccc(F)c(B(O)O)c1.COC(=O)N(O)c1cnc(C)c(Br)c1.O=C=O.O=C=O.
What is the InChIKey of [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate?
The InChIKey is HQIJWGNYCMYHIG-JDWMQQCWSA-N. The full InChI is InChI=1S/C18H19FN2O3.C10H12BFO2.C8H9BrN2O3.2CO2/c1-4-5-6-13-7-8-17(19)16(9-13)15-10-14(11-20-12(15)2)21(23)18(22)24-3;1-2-3-4-8-5-6-10(12)9(7-8)11(13)14;1-5-7(9)3-6(4-10-5)11(13)8(12)14-2;2*2-1-3/h5-11,23H,4H2,1-3H3;3-7,13-14H,2H2,1H3;3-4,13H,1-2H3;;/b6-5+;4-3+;;;.
What are the key properties of [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate?
[5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate has a molecular weight of 873.47 g/mol, XLogP of 6.46, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-but-1-enyl]-2-fluorophenyl]boronic acid;bis(carbon dioxide);methyl N-(5-bromo-6-methyl-3-pyridinyl)-N-hydroxycarbamate;methyl N-[5-[5-[(E)-but-1-enyl]-2-fluorophenyl]-6-methyl-3-pyridinyl]-N-hydroxycarbamate is sourced from PubChem (CID 158556278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).