methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate

C41H44F3O6P — CID 91616531

About methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate

methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate (PubChem CID 91616531) has the molecular formula C41H44F3O6P and a molecular weight of 720.76 g/mol. Its IUPAC name is methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate
• PubChem CID: 91616531
• Molecular Formula: C41H44F3O6P
• Molecular Weight: 720.76 g/mol
• Exact Mass: 720.28
• IUPAC Name: methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate
• SMILES: COC(=O)c1cccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(OC(C)(C)C)OC(C)(C)C)cc2)C(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C41H44F3O6P/c1-38(2,3)49-51(47,50-39(4,5)6)41(43,44)33-22-18-30(19-23-33)28-40(26-12-15-29-13-9-8-10-14-29,36(45)31-20-24-35(42)25-21-31)34-17-11-16-32(27-34)37(46)48-7/h8-25,27H,26,28H2,1-7H3
• InChIKey: RQVQLEPJWKYGIP-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.76
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate?

The IUPAC name of methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate (CID 91616531) is methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate.

What is the SMILES notation for methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate?

The canonical SMILES for methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate is COC(=O)c1cccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(OC(C)(C)C)OC(C)(C)C)cc2)C(=O)c2ccc(F)cc2)c1.

What is the InChIKey of methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate?

The InChIKey is RQVQLEPJWKYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3O6P/c1-38(2,3)49-51(47,50-39(4,5)6)41(43,44)33-22-18-30(19-23-33)28-40(26-12-15-29-13-9-8-10-14-29,36(45)31-20-24-35(42)25-21-31)34-17-11-16-32(27-34)37(46)48-7/h8-25,27H,26,28H2,1-7H3.

What are the key properties of methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate?

methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate has a molecular weight of 720.76 g/mol, XLogP of 10.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate is sourced from PubChem (CID 91616531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).