methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate

C22H36O7Si — CID 54025550

IUPACmethyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OC)cc1OCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C22H36O7Si/c1-6-25-20-14-12-19(13-15-22(23)24-5)18-21(20)26-16-10-11-17-30(27-7-2,28-8-3)29-9-4/h12-15,18H,6-11,16-17H2,1-5H3
InChIKeyLBXJHPKZPQGXTI-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.48
Rot. Bonds16

About methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate

methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate (PubChem CID 54025550) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
PubChem CID54025550
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namemethyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OC)cc1OCCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C22H36O7Si/c1-6-25-20-14-12-19(13-15-22(23)24-5)18-21(20)26-16-10-11-17-30(27-7-2,28-8-3)29-9-4/h12-15,18H,6-11,16-17H2,1-5H3
InChIKeyLBXJHPKZPQGXTI-UHFFFAOYSA-N
XLogP4.48
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
6-triethoxysilylhexyl (E)-3-[4-(4-methoxy-3-octoxyphenyl)phenyl]prop-2-enoate
CID 140988143
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid
CID 67576318
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate (CID 54025550) is methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate is CCOc1ccc(C=CC(=O)OC)cc1OCCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate?
The InChIKey is LBXJHPKZPQGXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-6-25-20-14-12-19(13-15-22(23)24-5)18-21(20)26-16-10-11-17-30(27-7-2,28-8-3)29-9-4/h12-15,18H,6-11,16-17H2,1-5H3.
What are the key properties of methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate?
methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate has a molecular weight of 440.61 g/mol, XLogP of 4.48, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 54025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).