3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid

C27H30O5Si — CID 10766489

IUPAC3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C27H30O5Si/c1-5-31-26(30)22-17-20(16-21(18-22)25(28)29)19-32-33(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18H,5,19H2,1-4H3,(H,28,29)
InChIKeyHUBVROFCGZGAQX-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.64
Rot. Bonds8

About 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid

3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid (PubChem CID 10766489) has the molecular formula C27H30O5Si and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
PubChem CID10766489
Molecular FormulaC27H30O5Si
Molecular Weight462.62 g/mol
Exact Mass462.19
IUPAC Name3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C27H30O5Si/c1-5-31-26(30)22-17-20(16-21(18-22)25(28)29)19-32-33(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18H,5,19H2,1-4H3,(H,28,29)
InChIKeyHUBVROFCGZGAQX-UHFFFAOYSA-N
XLogP4.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-2-amine
CID 59295334
(3-aminophenyl)methyl N-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]carbamate
CID 10791831
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylpentanoate
CID 162445089

Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid (CID 10766489) is 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid?
The InChIKey is HUBVROFCGZGAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5Si/c1-5-31-26(30)22-17-20(16-21(18-22)25(28)29)19-32-33(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18H,5,19H2,1-4H3,(H,28,29).
What are the key properties of 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid?
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid has a molecular weight of 462.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 10766489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).