4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid

C23H31BrO4Si — CID 141144653

IUPAC4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C23H31BrO4Si/c1-23(2,3)29(4,5)28-15-7-6-14-27-21-13-12-19(16-20(21)24)17-8-10-18(11-9-17)22(25)26/h8-13,16H,6-7,14-15H2,1-5H3,(H,25,26)
InChIKeyUNKOCSSRUXEFRH-UHFFFAOYSA-N
MW479.49 g/mol
LogP7.00
Rot. Bonds9

About 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid

4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid (PubChem CID 141144653) has the molecular formula C23H31BrO4Si and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid
PubChem CID141144653
Molecular FormulaC23H31BrO4Si
Molecular Weight479.49 g/mol
Exact Mass478.12
IUPAC Name4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C23H31BrO4Si/c1-23(2,3)29(4,5)28-15-7-6-14-27-21-13-12-19(16-20(21)24)17-8-10-18(11-9-17)22(25)26/h8-13,16H,6-7,14-15H2,1-5H3,(H,25,26)
InChIKeyUNKOCSSRUXEFRH-UHFFFAOYSA-N
XLogP7.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-pyridinyl]benzoic acid
CID 141411905
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]phenyl]phenol
CID 142544530
ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate
CID 131728358
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid?
The IUPAC name of 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid (CID 141144653) is 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid is CC(C)(C)[Si](C)(C)OCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1Br.
What is the InChIKey of 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid?
The InChIKey is UNKOCSSRUXEFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO4Si/c1-23(2,3)29(4,5)28-15-7-6-14-27-21-13-12-19(16-20(21)24)17-8-10-18(11-9-17)22(25)26/h8-13,16H,6-7,14-15H2,1-5H3,(H,25,26).
What are the key properties of 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid?
4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid has a molecular weight of 479.49 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid is sourced from PubChem (CID 141144653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).