(2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate

C21H18Cl5F2O5P — CID 53248038

About (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate

(2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate (PubChem CID 53248038) has the molecular formula C21H18Cl5F2O5P and a molecular weight of 596.61 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
• PubChem CID: 53248038
• Molecular Formula: C21H18Cl5F2O5P
• Molecular Weight: 596.61 g/mol
• Exact Mass: 593.93
• IUPAC Name: (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
• SMILES: CCOP(=O)(OCC)C(F)(F)c1ccc(/C(C)=C/C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
• InChI: InChI=1S/C21H18Cl5F2O5P/c1-4-31-34(30,32-5-2)21(27,28)13-8-6-12(7-9-13)11(3)10-14(29)33-20-18(25)16(23)15(22)17(24)19(20)26/h6-10H,4-5H2,1-3H3/b11-10+
• InChIKey: VGELMTJMBNLRTO-ZHACJKMWSA-N
• XLogP: 9.28
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?

The IUPAC name of (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate (CID 53248038) is (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate.

What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?

The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate is CCOP(=O)(OCC)C(F)(F)c1ccc(/C(C)=C/C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1.

What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?

The InChIKey is VGELMTJMBNLRTO-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18Cl5F2O5P/c1-4-31-34(30,32-5-2)21(27,28)13-8-6-12(7-9-13)11(3)10-14(29)33-20-18(25)16(23)15(22)17(24)19(20)26/h6-10H,4-5H2,1-3H3/b11-10+.

What are the key properties of (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate?

(2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate has a molecular weight of 596.61 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate is sourced from PubChem (CID 53248038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).