[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate

C55H55FO11 — CID 59147879

IUPAC[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
SMILESC=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(C#Cc3ccc(F)c(OCc4ccc(OC(=O)c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C55H55FO11/c1-3-52(57)64-38-14-9-6-5-8-12-36-62-46-29-25-45(26-30-46)55(60)66-48-27-20-43(21-28-48)40-65-51-39-42(22-35-50(51)56)17-16-41-18-23-44(24-19-41)54(59)67-49-33-31-47(32-34-49)63-37-13-10-7-11-15-53(58)61-4-2/h3-4,18-35,39H,1-2,5-15,36-38,40H2
InChIKeyAPCMYQCAVGNIPQ-UHFFFAOYSA-N
MW911.03 g/mol
LogP11.71
Rot. Bonds27

About [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate

[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate (PubChem CID 59147879) has the molecular formula C55H55FO11 and a molecular weight of 911.03 g/mol. Its IUPAC name is [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Name[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
PubChem CID59147879
Molecular FormulaC55H55FO11
Molecular Weight911.03 g/mol
Exact Mass910.37
IUPAC Name[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
SMILESC=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(C#Cc3ccc(F)c(OCc4ccc(OC(=O)c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C55H55FO11/c1-3-52(57)64-38-14-9-6-5-8-12-36-62-46-29-25-45(26-30-46)55(60)66-48-27-20-43(21-28-48)40-65-51-39-42(22-35-50(51)56)17-16-41-18-23-44(24-19-41)54(59)67-49-33-31-47(32-34-49)63-37-13-10-7-11-15-53(58)61-4-2/h3-4,18-35,39H,1-2,5-15,36-38,40H2
InChIKeyAPCMYQCAVGNIPQ-UHFFFAOYSA-N
XLogP11.71
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate
CID 59147886
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
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
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465

Frequently Asked Questions

What is the IUPAC name of [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate?
The IUPAC name of [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) is [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate.
What is the SMILES notation for [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate?
The canonical SMILES for [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate is C=COC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(C#Cc3ccc(F)c(OCc4ccc(OC(=O)c5ccc(OCCCCCCCCOC(=O)C=C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate?
The InChIKey is APCMYQCAVGNIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55FO11/c1-3-52(57)64-38-14-9-6-5-8-12-36-62-46-29-25-45(26-30-46)55(60)66-48-27-20-43(21-28-48)40-65-51-39-42(22-35-50(51)56)17-16-41-18-23-44(24-19-41)54(59)67-49-33-31-47(32-34-49)63-37-13-10-7-11-15-53(58)61-4-2/h3-4,18-35,39H,1-2,5-15,36-38,40H2.
What are the key properties of [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate?
[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate has a molecular weight of 911.03 g/mol, XLogP of 11.71, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate is sourced from PubChem (CID 59147879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).