[[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid

C17H18BrF2O5P — CID 10225903

IUPAC[[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1CCOCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C17H18BrF2O5P/c1-24-16-5-3-2-4-13(16)8-9-25-11-12-6-7-14(15(18)10-12)17(19,20)26(21,22)23/h2-7,10H,8-9,11H2,1H3,(H2,21,22,23)
InChIKeyXYZHLYMWSAQNID-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.44
Rot. Bonds8

About [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10225903) has the molecular formula C17H18BrF2O5P and a molecular weight of 451.20 g/mol. Its IUPAC name is [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10225903
Molecular FormulaC17H18BrF2O5P
Molecular Weight451.20 g/mol
Exact Mass450.00
IUPAC Name[[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1CCOCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C17H18BrF2O5P/c1-24-16-5-3-2-4-13(16)8-9-25-11-12-6-7-14(15(18)10-12)17(19,20)26(21,22)23/h2-7,10H,8-9,11H2,1H3,(H2,21,22,23)
InChIKeyXYZHLYMWSAQNID-UHFFFAOYSA-N
XLogP4.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.44
H-Bond Donors ≤ 52
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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Related Compounds

[5-Bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-lambda5-phosphane
CID 72200981
(5-Bromo-2-{[3-(Octyloxy)benzyl]oxy}phenyl)phosphonic Acid
CID 70679365
[[2-Bromo-4-[(3-phenoxyphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 9848785
[[2-Bromo-4-[2-(2-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141733
[[2-Bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[2-Bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401
[[2-Bromo-4-(2-phenoxyethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10226023
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484
[[2-Bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
[[2-Bromo-4-(3-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10296647
[[2-Bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342305
[[2-Bromo-4-(3-phenoxypropylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 18342311

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10225903) is [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccccc1CCOCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is XYZHLYMWSAQNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2O5P/c1-24-16-5-3-2-4-13(16)8-9-25-11-12-6-7-14(15(18)10-12)17(19,20)26(21,22)23/h2-7,10H,8-9,11H2,1H3,(H2,21,22,23).
What are the key properties of [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 451.20 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[2-(2-methoxyphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10225903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).