[4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C51H42F10O10 — CID 142285747

IUPAC[4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C51H42F10O10/c52-48(53,50(56,57)58)28-4-30-66-40-22-14-37(15-23-40)46(64)70-42-18-8-34(9-19-42)12-26-44(62)68-32-39(36-6-2-1-3-7-36)33-69-45(63)27-13-35-10-20-43(21-11-35)71-47(65)38-16-24-41(25-17-38)67-31-5-29-49(54,55)51(59,60)61/h1-3,6-27,39H,4-5,28-33H2/b26-12+,27-13+
InChIKeyDMGUDVMCQRGUPT-JCAXBWHZSA-N
MW1004.87 g/mol
LogP12.44
Rot. Bonds23

About [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 142285747) has the molecular formula C51H42F10O10 and a molecular weight of 1004.87 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID142285747
Molecular FormulaC51H42F10O10
Molecular Weight1004.87 g/mol
Exact Mass1004.26
IUPAC Name[4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C51H42F10O10/c52-48(53,50(56,57)58)28-4-30-66-40-22-14-37(15-23-40)46(64)70-42-18-8-34(9-19-42)12-26-44(62)68-32-39(36-6-2-1-3-7-36)33-69-45(63)27-13-35-10-20-43(21-11-35)71-47(65)38-16-24-41(25-17-38)67-31-5-29-49(54,55)51(59,60)61/h1-3,6-27,39H,4-5,28-33H2/b26-12+,27-13+
InChIKeyDMGUDVMCQRGUPT-JCAXBWHZSA-N
XLogP12.44
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.87
LogP ≤ 512.44
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 142285747) is [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCC(COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is DMGUDVMCQRGUPT-JCAXBWHZSA-N. The full InChI is InChI=1S/C51H42F10O10/c52-48(53,50(56,57)58)28-4-30-66-40-22-14-37(15-23-40)46(64)70-42-18-8-34(9-19-42)12-26-44(62)68-32-39(36-6-2-1-3-7-36)33-69-45(63)27-13-35-10-20-43(21-11-35)71-47(65)38-16-24-41(25-17-38)67-31-5-29-49(54,55)51(59,60)61/h1-3,6-27,39H,4-5,28-33H2/b26-12+,27-13+.
What are the key properties of [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 1004.87 g/mol, XLogP of 12.44, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-phenylpropoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 142285747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).