4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid

C22H30O3Si — CID 18927891

IUPAC4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid
SMILESCC(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30O3Si/c1-16(25-26(5,6)22(2,3)4)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(23)24/h7-14,16H,15H2,1-6H3,(H,23,24)
InChIKeyWTYCFOHDACAJRK-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.00
Rot. Bonds6

About 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid

4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid (PubChem CID 18927891) has the molecular formula C22H30O3Si and a molecular weight of 370.57 g/mol. Its IUPAC name is 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid
PubChem CID18927891
Molecular FormulaC22H30O3Si
Molecular Weight370.57 g/mol
Exact Mass370.20
IUPAC Name4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid
SMILESCC(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30O3Si/c1-16(25-26(5,6)22(2,3)4)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(23)24/h7-14,16H,15H2,1-6H3,(H,23,24)
InChIKeyWTYCFOHDACAJRK-UHFFFAOYSA-N
XLogP6.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
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CID 68630096
4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
CID 18350730
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 170892858
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
1-(2-hydroperoxypropyl)-4-[4-(2-hydroperoxypropyl)phenyl]benzene
CID 19009371
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
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4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid (CID 18927891) is 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid is CC(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid?
The InChIKey is WTYCFOHDACAJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3Si/c1-16(25-26(5,6)22(2,3)4)15-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21(23)24/h7-14,16H,15H2,1-6H3,(H,23,24).
What are the key properties of 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid?
4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]benzoic acid is sourced from PubChem (CID 18927891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).