[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate

C64H92F2O10 — CID 158106157

IUPAC[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2)cc1
InChIInChI=1S/C64H92F2O10/c1-3-60(67)73-49-37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-47-71-55-43-39-53(40-44-55)63(69)75-57-51-58(65)62(59(66)52-57)76-64(70)54-41-45-56(46-42-54)72-48-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-50-74-61(68)4-2/h3-4,39-46,51-52H,1-2,5-38,47-50H2
InChIKeyNHVFKHYOVZCSLO-UHFFFAOYSA-N
MW1059.43 g/mol
LogP17.88
Rot. Bonds48

About [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate

[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate (PubChem CID 158106157) has the molecular formula C64H92F2O10 and a molecular weight of 1059.43 g/mol. Its IUPAC name is [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
PubChem CID158106157
Molecular FormulaC64H92F2O10
Molecular Weight1059.43 g/mol
Exact Mass1058.67
IUPAC Name[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2)cc1
InChIInChI=1S/C64H92F2O10/c1-3-60(67)73-49-37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-47-71-55-43-39-53(40-44-55)63(69)75-57-51-58(65)62(59(66)52-57)76-64(70)54-41-45-56(46-42-54)72-48-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-50-74-61(68)4-2/h3-4,39-46,51-52H,1-2,5-38,47-50H2
InChIKeyNHVFKHYOVZCSLO-UHFFFAOYSA-N
XLogP17.88
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.43
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 161125373
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[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
[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 157350086
[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
CID 157350087
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate?
The IUPAC name of [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate (CID 158106157) is [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate.
What is the SMILES notation for [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate?
The canonical SMILES for [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2)cc1.
What is the InChIKey of [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate?
The InChIKey is NHVFKHYOVZCSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92F2O10/c1-3-60(67)73-49-37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-47-71-55-43-39-53(40-44-55)63(69)75-57-51-58(65)62(59(66)52-57)76-64(70)54-41-45-56(46-42-54)72-48-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-50-74-61(68)4-2/h3-4,39-46,51-52H,1-2,5-38,47-50H2.
What are the key properties of [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate?
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate has a molecular weight of 1059.43 g/mol, XLogP of 17.88, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate is sourced from PubChem (CID 158106157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).