4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

C23H32FO3P — CID 174560749

IUPAC4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
SMILESCCCOP(C)(=O)C(F)c1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C23H32FO3P/c1-7-10-27-28(6,26)23(24)19-11-16(4)21(17(5)12-19)14-18-8-9-22(25)20(13-18)15(2)3/h8-9,11-13,15,23,25H,7,10,14H2,1-6H3
InChIKeySPPMTYFQDMIGGB-UHFFFAOYSA-N
MW406.48 g/mol
LogP7.03
Rot. Bonds8

About 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (PubChem CID 174560749) has the molecular formula C23H32FO3P and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
PubChem CID174560749
Molecular FormulaC23H32FO3P
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
SMILESCCCOP(C)(=O)C(F)c1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C23H32FO3P/c1-7-10-27-28(6,26)23(24)19-11-16(4)21(17(5)12-19)14-18-8-9-22(25)20(13-18)15(2)3/h8-9,11-13,15,23,25H,7,10,14H2,1-6H3
InChIKeySPPMTYFQDMIGGB-UHFFFAOYSA-N
XLogP7.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate
CID 11998964
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558
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
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The IUPAC name of 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (CID 174560749) is 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is CCCOP(C)(=O)C(F)c1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
The InChIKey is SPPMTYFQDMIGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FO3P/c1-7-10-27-28(6,26)23(24)19-11-16(4)21(17(5)12-19)14-18-8-9-22(25)20(13-18)15(2)3/h8-9,11-13,15,23,25H,7,10,14H2,1-6H3.
What are the key properties of 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?
4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 406.48 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 174560749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).