ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate

C23H37NO9Si — CID 58122245

IUPACethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate
SMILESCCOC(=O)c1cccc(CC(=O)OCCOC(=O)NCCC[Si](OCC)(OCC)OCC)c1
InChIInChI=1S/C23H37NO9Si/c1-5-28-22(26)20-12-9-11-19(17-20)18-21(25)29-14-15-30-23(27)24-13-10-16-34(31-6-2,32-7-3)33-8-4/h9,11-12,17H,5-8,10,13-16,18H2,1-4H3,(H,24,27)
InChIKeyOPTAAMJNQPJISQ-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.11
Rot. Bonds17

About ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate

ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate (PubChem CID 58122245) has the molecular formula C23H37NO9Si and a molecular weight of 499.63 g/mol. Its IUPAC name is ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate
PubChem CID58122245
Molecular FormulaC23H37NO9Si
Molecular Weight499.63 g/mol
Exact Mass499.22
IUPAC Nameethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate
SMILESCCOC(=O)c1cccc(CC(=O)OCCOC(=O)NCCC[Si](OCC)(OCC)OCC)c1
InChIInChI=1S/C23H37NO9Si/c1-5-28-22(26)20-12-9-11-19(17-20)18-21(25)29-14-15-30-23(27)24-13-10-16-34(31-6-2,32-7-3)33-8-4/h9,11-12,17H,5-8,10,13-16,18H2,1-4H3,(H,24,27)
InChIKeyOPTAAMJNQPJISQ-UHFFFAOYSA-N
XLogP3.11
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
CID 21136797
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate
CID 70796672
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 101027056
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 102138334
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
(4-benzoyl-2-hydroxyphenyl) N-(3-triethoxysilylpropyl)carbamate
CID 102284862
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
2-[2-(2-dipropoxyphosphorylethoxy)ethoxy]ethyl triethyl silicate;ethyl 2-[3-[2-oxo-5-(3-trimethoxysilylpropylamino)pentyl]phenyl]acetate;2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 123704963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate?
The IUPAC name of ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate (CID 58122245) is ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate.
What is the SMILES notation for ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate?
The canonical SMILES for ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate is CCOC(=O)c1cccc(CC(=O)OCCOC(=O)NCCC[Si](OCC)(OCC)OCC)c1.
What is the InChIKey of ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate?
The InChIKey is OPTAAMJNQPJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO9Si/c1-5-28-22(26)20-12-9-11-19(17-20)18-21(25)29-14-15-30-23(27)24-13-10-16-34(31-6-2,32-7-3)33-8-4/h9,11-12,17H,5-8,10,13-16,18H2,1-4H3,(H,24,27).
What are the key properties of ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate?
ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate has a molecular weight of 499.63 g/mol, XLogP of 3.11, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate is sourced from PubChem (CID 58122245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).