[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C24H25F2O6P — CID 143340260

IUPAC[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Oc2cccc(C(C)(F)F)c2)c1
InChIInChI=1S/C24H25F2O6P/c1-15-9-20(31-14-33(28,29)30)10-16(2)21(15)11-17-7-8-22(27)23(12-17)32-19-6-4-5-18(13-19)24(3,25)26/h4-10,12-13,27H,11,14H2,1-3H3,(H2,28,29,30)
InChIKeySVYZVCXRGNVNJF-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.02
Rot. Bonds8

About [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 143340260) has the molecular formula C24H25F2O6P and a molecular weight of 478.43 g/mol. Its IUPAC name is [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID143340260
Molecular FormulaC24H25F2O6P
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Oc2cccc(C(C)(F)F)c2)c1
InChIInChI=1S/C24H25F2O6P/c1-15-9-20(31-14-33(28,29)30)10-16(2)21(15)11-17-7-8-22(27)23(12-17)32-19-6-4-5-18(13-19)24(3,25)26/h4-10,12-13,27H,11,14H2,1-3H3,(H2,28,29,30)
InChIKeySVYZVCXRGNVNJF-UHFFFAOYSA-N
XLogP6.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[5-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]-phenylmethanone
CID 129060862
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl-methylphosphinic acid;4-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethoxyphenol;4-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-methylsulfanylphenol;[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,5-dimethylphenoxy]methyl-methylphosphinic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-iodo-3,5,6-trimethylphenoxy]methyl-methylphosphinic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl-methylphosphinic acid;[4-[[4-hydroxy-3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-3,5-dimethylphenoxy]methyl-methylphosphinic acid
CID 160747479
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 143340260) is [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(Oc2cccc(C(C)(F)F)c2)c1.
What is the InChIKey of [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is SVYZVCXRGNVNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2O6P/c1-15-9-20(31-14-33(28,29)30)10-16(2)21(15)11-17-7-8-22(27)23(12-17)32-19-6-4-5-18(13-19)24(3,25)26/h4-10,12-13,27H,11,14H2,1-3H3,(H2,28,29,30).
What are the key properties of [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 478.43 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 143340260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).