[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid

C31H44BNO4Si — CID 123235911

IUPAC[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid
SMILESCNB(O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCO[Si](C)(C)C(C)(C)C)cc3C)c2)cc1
InChIInChI=1S/C31H44BNO4Si/c1-23-19-29(35-17-10-18-37-38(7,8)31(3,4)5)20-24(2)30(23)26-12-9-11-25(21-26)22-36-28-15-13-27(14-16-28)32(34)33-6/h9,11-16,19-21,33-34H,10,17-18,22H2,1-8H3
InChIKeyXZQVBIUWOWEPNZ-UHFFFAOYSA-N
MW533.59 g/mol
LogP6.25
Rot. Bonds12

About [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid

[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid (PubChem CID 123235911) has the molecular formula C31H44BNO4Si and a molecular weight of 533.59 g/mol. Its IUPAC name is [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid.

Molecular Properties

Compound Name[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid
PubChem CID123235911
Molecular FormulaC31H44BNO4Si
Molecular Weight533.59 g/mol
Exact Mass533.31
IUPAC Name[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid
SMILESCNB(O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCO[Si](C)(C)C(C)(C)C)cc3C)c2)cc1
InChIInChI=1S/C31H44BNO4Si/c1-23-19-29(35-17-10-18-37-38(7,8)31(3,4)5)20-24(2)30(23)26-12-9-11-25(21-26)22-36-28-15-13-27(14-16-28)32(34)33-6/h9,11-16,19-21,33-34H,10,17-18,22H2,1-8H3
InChIKeyXZQVBIUWOWEPNZ-UHFFFAOYSA-N
XLogP6.25
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]propoxy]-dimethylsilane
CID 150234227
(4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123261994
5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
CID 123451038
4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]phenyl]phenol
CID 142544530
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
bis[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-phenylmethanol
CID 21185148
2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
2-[6-[[3-[4-[3-(dimethylsulfamoyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269038
4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-methylaniline
CID 69452895

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid?
The IUPAC name of [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid (CID 123235911) is [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid.
What is the SMILES notation for [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid?
The canonical SMILES for [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid is CNB(O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCO[Si](C)(C)C(C)(C)C)cc3C)c2)cc1.
What is the InChIKey of [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid?
The InChIKey is XZQVBIUWOWEPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44BNO4Si/c1-23-19-29(35-17-10-18-37-38(7,8)31(3,4)5)20-24(2)30(23)26-12-9-11-25(21-26)22-36-28-15-13-27(14-16-28)32(34)33-6/h9,11-16,19-21,33-34H,10,17-18,22H2,1-8H3.
What are the key properties of [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid?
[4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid has a molecular weight of 533.59 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-N-methylboronamidic acid is sourced from PubChem (CID 123235911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).