[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid

C20H25F2O5P — CID 143340161

IUPAC[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
SMILESCCC(C)c1cc(Cc2c(C)cc(OC(F)(F)P(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C20H25F2O5P/c1-5-12(2)18-11-15(6-7-19(18)23)10-17-13(3)8-16(9-14(17)4)27-20(21,22)28(24,25)26/h6-9,11-12,23H,5,10H2,1-4H3,(H2,24,25,26)
InChIKeyFKPXNQJLVNOQLL-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.22
Rot. Bonds7

About [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid

[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid (PubChem CID 143340161) has the molecular formula C20H25F2O5P and a molecular weight of 414.39 g/mol. Its IUPAC name is [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
PubChem CID143340161
Molecular FormulaC20H25F2O5P
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
SMILESCCC(C)c1cc(Cc2c(C)cc(OC(F)(F)P(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C20H25F2O5P/c1-5-12(2)18-11-15(6-7-19(18)23)10-17-13(3)8-16(9-14(17)4)27-20(21,22)28(24,25)26/h6-9,11-12,23H,5,10H2,1-4H3,(H2,24,25,26)
InChIKeyFKPXNQJLVNOQLL-UHFFFAOYSA-N
XLogP5.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 174560749
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413

Frequently Asked Questions

What is the IUPAC name of [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid (CID 143340161) is [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid is CCC(C)c1cc(Cc2c(C)cc(OC(F)(F)P(=O)(O)O)cc2C)ccc1O.
What is the InChIKey of [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid?
The InChIKey is FKPXNQJLVNOQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2O5P/c1-5-12(2)18-11-15(6-7-19(18)23)10-17-13(3)8-16(9-14(17)4)27-20(21,22)28(24,25)26/h6-9,11-12,23H,5,10H2,1-4H3,(H2,24,25,26).
What are the key properties of [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid?
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid has a molecular weight of 414.39 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 143340161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).