propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate

C48H59F5O11P2 — CID 90921789

IUPACpropan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CCCC(Cc2ccc(C(F)(F)P(=O)(OOC(C)(C)C)OOC(C)(C)C)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C48H59F5O11P2/c1-11-58-65(56,59-12-2)47(50,51)39-23-15-34(16-24-39)14-13-31-46(42(54)36-21-29-41(49)30-22-36,38-27-19-37(20-28-38)43(55)60-33(3)4)32-35-17-25-40(26-18-35)48(52,53)66(57,63-61-44(5,6)7)64-62-45(8,9)10/h15-30,33H,11-14,31-32H2,1-10H3
InChIKeyJMXISCSAMLNYMQ-UHFFFAOYSA-N
MW968.93 g/mol
LogP13.83
Rot. Bonds23

About propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate

propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate (PubChem CID 90921789) has the molecular formula C48H59F5O11P2 and a molecular weight of 968.93 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate
PubChem CID90921789
Molecular FormulaC48H59F5O11P2
Molecular Weight968.93 g/mol
Exact Mass968.35
IUPAC Namepropan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CCCC(Cc2ccc(C(F)(F)P(=O)(OOC(C)(C)C)OOC(C)(C)C)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C48H59F5O11P2/c1-11-58-65(56,59-12-2)47(50,51)39-23-15-34(16-24-39)14-13-31-46(42(54)36-21-29-41(49)30-22-36,38-27-19-37(20-28-38)43(55)60-33(3)4)32-35-17-25-40(26-18-35)48(52,53)66(57,63-61-44(5,6)7)64-62-45(8,9)10/h15-30,33H,11-14,31-32H2,1-10H3
InChIKeyJMXISCSAMLNYMQ-UHFFFAOYSA-N
XLogP13.83
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.93
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate (CID 90921789) is propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate is CCOP(=O)(OCC)C(F)(F)c1ccc(CCCC(Cc2ccc(C(F)(F)P(=O)(OOC(C)(C)C)OOC(C)(C)C)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate?
The InChIKey is JMXISCSAMLNYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59F5O11P2/c1-11-58-65(56,59-12-2)47(50,51)39-23-15-34(16-24-39)14-13-31-46(42(54)36-21-29-41(49)30-22-36,38-27-19-37(20-28-38)43(55)60-33(3)4)32-35-17-25-40(26-18-35)48(52,53)66(57,63-61-44(5,6)7)64-62-45(8,9)10/h15-30,33H,11-14,31-32H2,1-10H3.
What are the key properties of propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate?
propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate has a molecular weight of 968.93 g/mol, XLogP of 13.83, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate is sourced from PubChem (CID 90921789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).