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

C32H46FNO8Si — CID 54168577

IUPACmethyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(C=CC(=O)OC)cc2)cc1F)(OCC)OCC
InChIInChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-30-19-18-28(25-29(30)33)27-16-13-26(14-17-27)15-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36)
InChIKeyOTKCEIUVHWCYOH-UHFFFAOYSA-N
MW619.80 g/mol
LogP6.78
Rot. Bonds21

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

methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate (PubChem CID 54168577) has the molecular formula C32H46FNO8Si and a molecular weight of 619.80 g/mol. Its IUPAC name is methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
PubChem CID54168577
Molecular FormulaC32H46FNO8Si
Molecular Weight619.80 g/mol
Exact Mass619.30
IUPAC Namemethyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
SMILESCCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(C=CC(=O)OC)cc2)cc1F)(OCC)OCC
InChIInChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-30-19-18-28(25-29(30)33)27-16-13-26(14-17-27)15-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36)
InChIKeyOTKCEIUVHWCYOH-UHFFFAOYSA-N
XLogP6.78
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 56.78
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'}

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

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Related Compounds

Methyl 2-[2-fluoro-4-[1-(phenylmethoxycarbonylamino)propan-2-yl]phenoxy]acetate
CID 15714033
(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-[2-fluoro-4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate
CID 54289815
2-[2-[2-[4-[1,1,2,2-Tetrafluoro-2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 54411105
Methyl 3-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54472410
Methyl 3-[4-fluoro-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54500589
6-[4-[4-[(3-ethyloxetan-3-yl)methoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]hexyl N-(3-triethoxysilylpropyl)carbamate
CID 58609424
2-[3-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59438913
[4-[2-(4-Acetylphenyl)-5-(3-trimethoxysilylpropylcarbamoyloxy)pentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 60113250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate (CID 54168577) is methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate is CCO[Si](CCCNC(=O)OCCCCCCOc1ccc(-c2ccc(C=CC(=O)OC)cc2)cc1F)(OCC)OCC.
What is the InChIKey of methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
The InChIKey is OTKCEIUVHWCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FNO8Si/c1-5-40-43(41-6-2,42-7-3)24-12-21-34-32(36)39-23-11-9-8-10-22-38-30-19-18-28(25-29(30)33)27-16-13-26(14-17-27)15-20-31(35)37-4/h13-20,25H,5-12,21-24H2,1-4H3,(H,34,36).
What are the key properties of methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate?
methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate has a molecular weight of 619.80 g/mol, XLogP of 6.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-fluoro-4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54168577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).