[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid

C21H17Br2FNO5P — CID 143340058

IUPAC[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid
SMILESCP(=O)(O)COc1cc(Br)c(Oc2ccc(N=O)c(Cc3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C21H17Br2FNO5P/c1-31(27,28)12-29-17-10-18(22)21(19(23)11-17)30-16-6-7-20(25-26)14(9-16)8-13-2-4-15(24)5-3-13/h2-7,9-11H,8,12H2,1H3,(H,27,28)
InChIKeyFBJAFWZTQQTSNI-UHFFFAOYSA-N
MW573.15 g/mol
LogP7.37
Rot. Bonds8

About [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid

[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid (PubChem CID 143340058) has the molecular formula C21H17Br2FNO5P and a molecular weight of 573.15 g/mol. Its IUPAC name is [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid
PubChem CID143340058
Molecular FormulaC21H17Br2FNO5P
Molecular Weight573.15 g/mol
Exact Mass570.92
IUPAC Name[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid
SMILESCP(=O)(O)COc1cc(Br)c(Oc2ccc(N=O)c(Cc3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C21H17Br2FNO5P/c1-31(27,28)12-29-17-10-18(22)21(19(23)11-17)30-16-6-7-20(25-26)14(9-16)8-13-2-4-15(24)5-3-13/h2-7,9-11H,8,12H2,1H3,(H,27,28)
InChIKeyFBJAFWZTQQTSNI-UHFFFAOYSA-N
XLogP7.37
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.15
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
CID 141126761
[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane
CID 143340102
[4-[3-(2-bicyclo[2.2.1]heptanylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]methylphosphonic acid;[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methylphosphinic acid;[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid;[3,5-dichloro-4-[4-hydroxy-3-(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)phenoxy]phenyl]methylphosphonic acid;[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methylphosphinic acid;[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methyl-dihydroxy-methylphosphanium;2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl-methylphosphinic acid
CID 161188272
4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol
CID 87087424
3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid
CID 143340252
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-(4-fluorophenoxy)benzene
CID 67351742
2,2-difluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669773
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
CID 46188070
1-(3-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 83234141
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid?
The IUPAC name of [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid (CID 143340058) is [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid.
What is the SMILES notation for [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid?
The canonical SMILES for [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid is CP(=O)(O)COc1cc(Br)c(Oc2ccc(N=O)c(Cc3ccc(F)cc3)c2)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid?
The InChIKey is FBJAFWZTQQTSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2FNO5P/c1-31(27,28)12-29-17-10-18(22)21(19(23)11-17)30-16-6-7-20(25-26)14(9-16)8-13-2-4-15(24)5-3-13/h2-7,9-11H,8,12H2,1H3,(H,27,28).
What are the key properties of [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid?
[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid has a molecular weight of 573.15 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid is sourced from PubChem (CID 143340058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).