[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate

C56H76F2O10 — CID 157350086

IUPAC[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1
InChIInChI=1S/C56H76F2O10/c1-43(2)53(59)65-39-27-23-19-15-11-7-5-9-13-17-21-25-37-63-47-33-29-45(30-34-47)55(61)67-49-41-50(57)52(51(58)42-49)68-56(62)46-31-35-48(36-32-46)64-38-26-22-18-14-10-6-8-12-16-20-24-28-40-66-54(60)44(3)4/h29-36,41-42H,1,3,5-28,37-40H2,2,4H3
InChIKeyKYHYGPVOJMTHES-UHFFFAOYSA-N
MW947.21 g/mol
LogP14.76
Rot. Bonds38

About [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate

[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate (PubChem CID 157350086) has the molecular formula C56H76F2O10 and a molecular weight of 947.21 g/mol. Its IUPAC name is [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
PubChem CID157350086
Molecular FormulaC56H76F2O10
Molecular Weight947.21 g/mol
Exact Mass946.54
IUPAC Name[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1
InChIInChI=1S/C56H76F2O10/c1-43(2)53(59)65-39-27-23-19-15-11-7-5-9-13-17-21-25-37-63-47-33-29-45(30-34-47)55(61)67-49-41-50(57)52(51(58)42-49)68-56(62)46-31-35-48(36-32-46)64-38-26-22-18-14-10-6-8-12-16-20-24-28-40-66-54(60)44(3)4/h29-36,41-42H,1,3,5-28,37-40H2,2,4H3
InChIKeyKYHYGPVOJMTHES-UHFFFAOYSA-N
XLogP14.76
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.21
LogP ≤ 514.76
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-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
CID 157350087
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 160623943
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate?
The IUPAC name of [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate (CID 157350086) is [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate.
What is the SMILES notation for [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate?
The canonical SMILES for [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1.
What is the InChIKey of [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate?
The InChIKey is KYHYGPVOJMTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76F2O10/c1-43(2)53(59)65-39-27-23-19-15-11-7-5-9-13-17-21-25-37-63-47-33-29-45(30-34-47)55(61)67-49-41-50(57)52(51(58)42-49)68-56(62)46-31-35-48(36-32-46)64-38-26-22-18-14-10-6-8-12-16-20-24-28-40-66-54(60)44(3)4/h29-36,41-42H,1,3,5-28,37-40H2,2,4H3.
What are the key properties of [3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate?
[3,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate has a molecular weight of 947.21 g/mol, XLogP of 14.76, 38 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-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate is sourced from PubChem (CID 157350086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).