[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid

C36H42B2N4O8 — CID 100992928

IUPAC[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid
SMILESO=C(CCCCCOc1ccc(/N=N/c2ccc(OCCCCCC(=O)Nc3cccc(B(O)O)c3)cc2)cc1)Nc1cccc(B(O)O)c1
InChIInChI=1S/C36H42B2N4O8/c43-35(39-31-11-7-9-27(25-31)37(45)46)13-3-1-5-23-49-33-19-15-29(16-20-33)41-42-30-17-21-34(22-18-30)50-24-6-2-4-14-36(44)40-32-12-8-10-28(26-32)38(47)48/h7-12,15-22,25-26,45-48H,1-6,13-14,23-24H2,(H,39,43)(H,40,44)/b42-41+
InChIKeyATFQVGPCNGNZOH-WQVHNPAPSA-N
MW680.38 g/mol
LogP4.62
Rot. Bonds20

About [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid

[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid (PubChem CID 100992928) has the molecular formula C36H42B2N4O8 and a molecular weight of 680.38 g/mol. Its IUPAC name is [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid
PubChem CID100992928
Molecular FormulaC36H42B2N4O8
Molecular Weight680.38 g/mol
Exact Mass680.32
IUPAC Name[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid
SMILESO=C(CCCCCOc1ccc(/N=N/c2ccc(OCCCCCC(=O)Nc3cccc(B(O)O)c3)cc2)cc1)Nc1cccc(B(O)O)c1
InChIInChI=1S/C36H42B2N4O8/c43-35(39-31-11-7-9-27(25-31)37(45)46)13-3-1-5-23-49-33-19-15-29(16-20-33)41-42-30-17-21-34(22-18-30)50-24-6-2-4-14-36(44)40-32-12-8-10-28(26-32)38(47)48/h7-12,15-22,25-26,45-48H,1-6,13-14,23-24H2,(H,39,43)(H,40,44)/b42-41+
InChIKeyATFQVGPCNGNZOH-WQVHNPAPSA-N
XLogP4.62
TPSA182.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.38
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid with MolForge

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Related Compounds

N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
4-butoxy-N-[3-(hexanoylamino)phenyl]benzamide
CID 26161284
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
CID 102520008
[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
CID 58660944
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
4-(4-bromophenoxy)-N-(3-chlorophenyl)butanamide
CID 7900115
N-[3-(hexanoylamino)phenyl]-4-propoxybenzamide
CID 26161290
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851

Frequently Asked Questions

What is the IUPAC name of [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid?
The IUPAC name of [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid (CID 100992928) is [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid?
The canonical SMILES for [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid is O=C(CCCCCOc1ccc(/N=N/c2ccc(OCCCCCC(=O)Nc3cccc(B(O)O)c3)cc2)cc1)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid?
The InChIKey is ATFQVGPCNGNZOH-WQVHNPAPSA-N. The full InChI is InChI=1S/C36H42B2N4O8/c43-35(39-31-11-7-9-27(25-31)37(45)46)13-3-1-5-23-49-33-19-15-29(16-20-33)41-42-30-17-21-34(22-18-30)50-24-6-2-4-14-36(44)40-32-12-8-10-28(26-32)38(47)48/h7-12,15-22,25-26,45-48H,1-6,13-14,23-24H2,(H,39,43)(H,40,44)/b42-41+.
What are the key properties of [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid?
[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid has a molecular weight of 680.38 g/mol, XLogP of 4.62, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid is sourced from PubChem (CID 100992928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).