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

C26H42FNO8Si — CID 54500589

IUPACmethyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1cc(C=CC(=O)OC)ccc1F)(OCC)OCC
InChIInChI=1S/C26H42FNO8Si/c1-5-34-37(35-6-2,36-7-3)20-12-17-28-26(30)33-19-11-9-8-10-18-32-24-21-22(13-15-23(24)27)14-16-25(29)31-4/h13-16,21H,5-12,17-20H2,1-4H3,(H,28,30)
InChIKeyYCCZKTRGIZOLBB-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.12
Rot. Bonds20

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

methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate (PubChem CID 54500589) has the molecular formula C26H42FNO8Si and a molecular weight of 543.71 g/mol. Its IUPAC name is methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
PubChem CID54500589
Molecular FormulaC26H42FNO8Si
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC Namemethyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1cc(C=CC(=O)OC)ccc1F)(OCC)OCC
InChIInChI=1S/C26H42FNO8Si/c1-5-34-37(35-6-2,36-7-3)20-12-17-28-26(30)33-19-11-9-8-10-18-32-24-21-22(13-15-23(24)27)14-16-25(29)31-4/h13-16,21H,5-12,17-20H2,1-4H3,(H,28,30)
InChIKeyYCCZKTRGIZOLBB-UHFFFAOYSA-N
XLogP5.12
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(E)-3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoic acid
CID 17775146
(E)-3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoic acid
CID 17775150
(E)-3-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 21841212
(E)-3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 21841352
Methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
CID 54168577
Methyl 3-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
CID 54289815
Methyl 3-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54472410
tert-butyl N-[(E)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]prop-2-enyl]carbamate
CID 58241881
tert-butyl N-[(3R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]pent-1-yn-3-yl]carbamate
CID 58241959
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3-fluoro-5-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 59133776
3-[4-Fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 67576764
3-[3-Fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 67576916

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate (CID 54500589) is methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate is CCO[Si](CCCNC(=O)OCCCCCCOc1cc(C=CC(=O)OC)ccc1F)(OCC)OCC.
What is the InChIKey of methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
The InChIKey is YCCZKTRGIZOLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FNO8Si/c1-5-34-37(35-6-2,36-7-3)20-12-17-28-26(30)33-19-11-9-8-10-18-32-24-21-22(13-15-23(24)27)14-16-25(29)31-4/h13-16,21H,5-12,17-20H2,1-4H3,(H,28,30).
What are the key properties of methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate?
methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate has a molecular weight of 543.71 g/mol, XLogP of 5.12, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 54500589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).