methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate

C28H47NO9Si — CID 54339385

IUPACmethyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OC)cc1OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C28H47NO9Si/c1-6-33-25-17-15-24(16-18-27(30)32-5)23-26(25)34-20-12-10-11-13-21-35-28(31)29-19-14-22-39(36-7-2,37-8-3)38-9-4/h15-18,23H,6-14,19-22H2,1-5H3,(H,29,31)
InChIKeyTXVUGLUBPDICKQ-UHFFFAOYSA-N
MW569.77 g/mol
LogP5.38
Rot. Bonds22

About methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate

methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate (PubChem CID 54339385) has the molecular formula C28H47NO9Si and a molecular weight of 569.77 g/mol. Its IUPAC name is methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
PubChem CID54339385
Molecular FormulaC28H47NO9Si
Molecular Weight569.77 g/mol
Exact Mass569.30
IUPAC Namemethyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OC)cc1OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C28H47NO9Si/c1-6-33-25-17-15-24(16-18-27(30)32-5)23-26(25)34-20-12-10-11-13-21-35-28(31)29-19-14-22-39(36-7-2,37-8-3)38-9-4/h15-18,23H,6-14,19-22H2,1-5H3,(H,29,31)
InChIKeyTXVUGLUBPDICKQ-UHFFFAOYSA-N
XLogP5.38
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
CID 54025550
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate
CID 139766244
4-[4-pentoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174362404
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
6-(2-triethoxysilylethylcarbamoyloxy)hexyl (E)-3-[6-[(4-propylcyclohexyl)methoxy]naphthalen-2-yl]prop-2-enoate
CID 67672608

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate (CID 54339385) is methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate is CCOc1ccc(C=CC(=O)OC)cc1OCCCCCCOC(=O)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
The InChIKey is TXVUGLUBPDICKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO9Si/c1-6-33-25-17-15-24(16-18-27(30)32-5)23-26(25)34-20-12-10-11-13-21-35-28(31)29-19-14-22-39(36-7-2,37-8-3)38-9-4/h15-18,23H,6-14,19-22H2,1-5H3,(H,29,31).
What are the key properties of methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate has a molecular weight of 569.77 g/mol, XLogP of 5.38, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 54339385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).