propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate

C48H57F5O9P2 — CID 91282329

About propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate

propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate (PubChem CID 91282329) has the molecular formula C48H57F5O9P2 and a molecular weight of 934.91 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate
• PubChem CID: 91282329
• Molecular Formula: C48H57F5O9P2
• Molecular Weight: 934.91 g/mol
• Exact Mass: 934.34
• IUPAC Name: propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate
• SMILES: CCOP(=O)(OCC)C(F)(F)c1ccc(C=CCC(Cc2ccc(C(F)(F)P(=O)(OC(C)(C)C)OC(C)(C)C)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC(C)C)cc2)cc1
• InChI: InChI=1S/C48H57F5O9P2/c1-11-58-63(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)64(57,61-44(5,6)7)62-45(8,9)10/h13-30,33H,11-12,31-32H2,1-10H3
• InChIKey: KIBCELIWAAYSAO-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.91
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate?

The IUPAC name of propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate (CID 91282329) is propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate?

The canonical SMILES for propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate is CCOP(=O)(OCC)C(F)(F)c1ccc(C=CCC(Cc2ccc(C(F)(F)P(=O)(OC(C)(C)C)OC(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[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate?

The InChIKey is KIBCELIWAAYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F5O9P2/c1-11-58-63(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)64(57,61-44(5,6)7)62-45(8,9)10/h13-30,33H,11-12,31-32H2,1-10H3.

What are the key properties of propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate?

propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate has a molecular weight of 934.91 g/mol, XLogP of 14.05, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate is sourced from PubChem (CID 91282329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).