[8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate

C56H54F10O17 — CID 152628146

IUPAC[8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCCCC(=O)Oc1ccc(C(=O)OCCc2c(CCOC(=O)c3ccccc3)cc(C(=O)OC(CCOC=O)=C(CCCCOC(=O)c3ccc(CC)cc3)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C56H54F10O17/c1-4-11-44(68)81-40-21-19-38(20-22-40)49(71)79-31-25-41-39(24-29-78-47(69)36-13-7-6-8-14-36)32-42(45(75-3)46(41)83-52(74)54(59,60)61)50(72)82-43(26-28-76-33-67)35(23-30-80-51(73)53(57,58)55(62,63)56(64,65)66)12-9-10-27-77-48(70)37-17-15-34(5-2)16-18-37/h6-8,13-22,32-33H,4-5,9-12,23-31H2,1-3H3
InChIKeyZCYJBQUHBVFAAA-UHFFFAOYSA-N
MW1189.01 g/mol
LogP11.00
Rot. Bonds31

About [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate

[8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate (PubChem CID 152628146) has the molecular formula C56H54F10O17 and a molecular weight of 1189.01 g/mol. Its IUPAC name is [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate.

Molecular Properties

Compound Name[8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate
PubChem CID152628146
Molecular FormulaC56H54F10O17
Molecular Weight1189.01 g/mol
Exact Mass1188.32
IUPAC Name[8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCCCC(=O)Oc1ccc(C(=O)OCCc2c(CCOC(=O)c3ccccc3)cc(C(=O)OC(CCOC=O)=C(CCCCOC(=O)c3ccc(CC)cc3)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C56H54F10O17/c1-4-11-44(68)81-40-21-19-38(20-22-40)49(71)79-31-25-41-39(24-29-78-47(69)36-13-7-6-8-14-36)32-42(45(75-3)46(41)83-52(74)54(59,60)61)50(72)82-43(26-28-76-33-67)35(23-30-80-51(73)53(57,58)55(62,63)56(64,65)66)12-9-10-27-77-48(70)37-17-15-34(5-2)16-18-37/h6-8,13-22,32-33H,4-5,9-12,23-31H2,1-3H3
InChIKeyZCYJBQUHBVFAAA-UHFFFAOYSA-N
XLogP11.00
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.01
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate?
The IUPAC name of [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate (CID 152628146) is [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate.
What is the SMILES notation for [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate?
The canonical SMILES for [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate is CCCC(=O)Oc1ccc(C(=O)OCCc2c(CCOC(=O)c3ccccc3)cc(C(=O)OC(CCOC=O)=C(CCCCOC(=O)c3ccc(CC)cc3)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c2OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate?
The InChIKey is ZCYJBQUHBVFAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54F10O17/c1-4-11-44(68)81-40-21-19-38(20-22-40)49(71)79-31-25-41-39(24-29-78-47(69)36-13-7-6-8-14-36)32-42(45(75-3)46(41)83-52(74)54(59,60)61)50(72)82-43(26-28-76-33-67)35(23-30-80-51(73)53(57,58)55(62,63)56(64,65)66)12-9-10-27-77-48(70)37-17-15-34(5-2)16-18-37/h6-8,13-22,32-33H,4-5,9-12,23-31H2,1-3H3.
What are the key properties of [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate?
[8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate has a molecular weight of 1189.01 g/mol, XLogP of 11.00, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-ethylbenzoyl)oxy-1-formyloxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]oct-3-en-3-yl] 5-(2-benzoyloxyethyl)-4-[2-(4-butanoyloxybenzoyl)oxyethyl]-2-methoxy-3-(2,2,2-trifluoroacetyl)oxybenzoate is sourced from PubChem (CID 152628146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).