ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate

C52H60F2O7Si2 — CID 59030042

IUPACethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate
SMILESC=COC(=O)CCCCCCOc1ccc(C#Cc2ccc(C[Si](C)(C)O[Si](C)(C)Cc3ccc(C#Cc4ccc(OCCCCCCOC(=O)C=C)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C52H60F2O7Si2/c1-7-51(55)60-36-16-12-11-15-35-59-50-33-31-44(38-48(50)54)25-19-42-22-28-46(29-23-42)40-63(5,6)61-62(3,4)39-45-26-20-41(21-27-45)18-24-43-30-32-49(47(53)37-43)58-34-14-10-9-13-17-52(56)57-8-2/h7-8,20-23,26-33,37-38H,1-2,9-17,34-36,39-40H2,3-6H3
InChIKeyINHCOXKTZHSTBV-UHFFFAOYSA-N
MW891.21 g/mol
LogP11.74
Rot. Bonds24

About ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate

ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate (PubChem CID 59030042) has the molecular formula C52H60F2O7Si2 and a molecular weight of 891.21 g/mol. Its IUPAC name is ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate.

Molecular Properties

Compound Nameethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate
PubChem CID59030042
Molecular FormulaC52H60F2O7Si2
Molecular Weight891.21 g/mol
Exact Mass890.38
IUPAC Nameethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate
SMILESC=COC(=O)CCCCCCOc1ccc(C#Cc2ccc(C[Si](C)(C)O[Si](C)(C)Cc3ccc(C#Cc4ccc(OCCCCCCOC(=O)C=C)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C52H60F2O7Si2/c1-7-51(55)60-36-16-12-11-15-35-59-50-33-31-44(38-48(50)54)25-19-42-22-28-46(29-23-42)40-63(5,6)61-62(3,4)39-45-26-20-41(21-27-45)18-24-43-30-32-49(47(53)37-43)58-34-14-10-9-13-17-52(56)57-8-2/h7-8,20-23,26-33,37-38H,1-2,9-17,34-36,39-40H2,3-6H3
InChIKeyINHCOXKTZHSTBV-UHFFFAOYSA-N
XLogP11.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.21
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate with MolForge

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Related Compounds

[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
CID 59147879
3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 171459675
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
CID 163946248
6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20724362
5-[2-fluoro-4-[2-[4-[[6-[2-[3-fluoro-4-(5-prop-2-enoyloxypentylsulfanyl)phenyl]ethynyl]naphthalen-2-yl]methoxy]phenyl]ethynyl]phenyl]sulfanylpentyl prop-2-enoate
CID 167346124
(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158598806
ethenyl 5-[4-[5-[3-[3-[4-(5-ethenoxy-5-oxopentoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate
CID 89134517
tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
CID 91336296
6-[2-fluoro-4-[5-[3-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(5-prop-2-enoyloxypentoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]hexyl prop-2-enoate
CID 45280248
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901

Frequently Asked Questions

What is the IUPAC name of ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate?
The IUPAC name of ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate (CID 59030042) is ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate.
What is the SMILES notation for ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate?
The canonical SMILES for ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate is C=COC(=O)CCCCCCOc1ccc(C#Cc2ccc(C[Si](C)(C)O[Si](C)(C)Cc3ccc(C#Cc4ccc(OCCCCCCOC(=O)C=C)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate?
The InChIKey is INHCOXKTZHSTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60F2O7Si2/c1-7-51(55)60-36-16-12-11-15-35-59-50-33-31-44(38-48(50)54)25-19-42-22-28-46(29-23-42)40-63(5,6)61-62(3,4)39-45-26-20-41(21-27-45)18-24-43-30-32-49(47(53)37-43)58-34-14-10-9-13-17-52(56)57-8-2/h7-8,20-23,26-33,37-38H,1-2,9-17,34-36,39-40H2,3-6H3.
What are the key properties of ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate?
ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate has a molecular weight of 891.21 g/mol, XLogP of 11.74, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate is sourced from PubChem (CID 59030042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).