4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid

C18H29NO7Si — CID 141473259

IUPAC4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
SMILESCCO[Si](CCCNC(=O)OCc1ccc(C(=O)O)cc1)(OCC)OCC
InChIInChI=1S/C18H29NO7Si/c1-4-24-27(25-5-2,26-6-3)13-7-12-19-18(22)23-14-15-8-10-16(11-9-15)17(20)21/h8-11H,4-7,12-14H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyURTBYGKLPIHINE-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.05
Rot. Bonds13

About 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid

4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid (PubChem CID 141473259) has the molecular formula C18H29NO7Si and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
PubChem CID141473259
Molecular FormulaC18H29NO7Si
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
SMILESCCO[Si](CCCNC(=O)OCc1ccc(C(=O)O)cc1)(OCC)OCC
InChIInChI=1S/C18H29NO7Si/c1-4-24-27(25-5-2,26-6-3)13-7-12-19-18(22)23-14-15-8-10-16(11-9-15)17(20)21/h8-11H,4-7,12-14H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyURTBYGKLPIHINE-UHFFFAOYSA-N
XLogP3.05
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 175092573
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
CID 58871421
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174373801

Frequently Asked Questions

What is the IUPAC name of 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
The IUPAC name of 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid (CID 141473259) is 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid.
What is the SMILES notation for 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
The canonical SMILES for 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid is CCO[Si](CCCNC(=O)OCc1ccc(C(=O)O)cc1)(OCC)OCC.
What is the InChIKey of 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
The InChIKey is URTBYGKLPIHINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO7Si/c1-4-24-27(25-5-2,26-6-3)13-7-12-19-18(22)23-14-15-8-10-16(11-9-15)17(20)21/h8-11H,4-7,12-14H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid?
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid has a molecular weight of 399.52 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid is sourced from PubChem (CID 141473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).