ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate

C35H28F7O4P — CID 15019347

About ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate

ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate (PubChem CID 15019347) has the molecular formula C35H28F7O4P and a molecular weight of 676.57 g/mol. Its IUPAC name is ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate
• PubChem CID: 15019347
• Molecular Formula: C35H28F7O4P
• Molecular Weight: 676.57 g/mol
• Exact Mass: 676.16
• IUPAC Name: ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate
• SMILES: CCOC(=O)c1ccccc1/C=C(/C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C35H28F7O4P/c1-3-46-31(43)28-22-14-13-15-24(28)23-29(33(36,37)34(38,39)35(40,41)42)30(32(44)45-2)47(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-23H,3H2,1-2H3/b29-23-
• InChIKey: OKQQSJKFSFGEGC-FAJYDZGRSA-N
• XLogP: 7.42
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.57
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate?

The IUPAC name of ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate (CID 15019347) is ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate.

What is the SMILES notation for ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate?

The canonical SMILES for ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate is CCOC(=O)c1ccccc1/C=C(/C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate?

The InChIKey is OKQQSJKFSFGEGC-FAJYDZGRSA-N. The full InChI is InChI=1S/C35H28F7O4P/c1-3-46-31(43)28-22-14-13-15-24(28)23-29(33(36,37)34(38,39)35(40,41)42)30(32(44)45-2)47(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-23H,3H2,1-2H3/b29-23-.

What are the key properties of ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate?

ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate has a molecular weight of 676.57 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-3,3,4,4,5,5,5-heptafluoro-2-[2-methoxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]pent-1-enyl]benzoate is sourced from PubChem (CID 15019347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).