[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium

C16H14BrClF2O4P+ — CID 71221108

IUPAC[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
SMILESO=[P+](O)OC(F)(F)c1ccc(COCCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C16H13BrClF2O4P/c17-15-9-12(3-6-14(15)16(19,20)24-25(21)22)10-23-8-7-11-1-4-13(18)5-2-11/h1-6,9H,7-8,10H2/p+1
InChIKeyPJCROOWKCDKISX-UHFFFAOYSA-O
MW454.61 g/mol
LogP5.58
Rot. Bonds8

About [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium

[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium (PubChem CID 71221108) has the molecular formula C16H14BrClF2O4P+ and a molecular weight of 454.61 g/mol. Its IUPAC name is [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
PubChem CID71221108
Molecular FormulaC16H14BrClF2O4P+
Molecular Weight454.61 g/mol
Exact Mass452.95
IUPAC Name[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
SMILESO=[P+](O)OC(F)(F)c1ccc(COCCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C16H13BrClF2O4P/c17-15-9-12(3-6-14(15)16(19,20)24-25(21)22)10-23-8-7-11-1-4-13(18)5-2-11/h1-6,9H,7-8,10H2/p+1
InChIKeyPJCROOWKCDKISX-UHFFFAOYSA-O
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
The IUPAC name of [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium (CID 71221108) is [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium is O=[P+](O)OC(F)(F)c1ccc(COCCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
The InChIKey is PJCROOWKCDKISX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13BrClF2O4P/c17-15-9-12(3-6-14(15)16(19,20)24-25(21)22)10-23-8-7-11-1-4-13(18)5-2-11/h1-6,9H,7-8,10H2/p+1.
What are the key properties of [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium?
[[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium has a molecular weight of 454.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[2-(4-chlorophenyl)ethoxymethyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 71221108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).