[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid

C22H20Cl2FO4P — CID 11999910

IUPAC[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid
SMILESCP(=O)(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FO4P/c1-30(27,28)13-29-18-11-20(23)19(21(24)12-18)10-15-4-7-22(26)16(9-15)8-14-2-5-17(25)6-3-14/h2-7,9,11-12,26H,8,10,13H2,1H3,(H,27,28)
InChIKeyJDRLRJPAMXORES-UHFFFAOYSA-N
MW469.28 g/mol
LogP6.26
Rot. Bonds7

About [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid

[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid (PubChem CID 11999910) has the molecular formula C22H20Cl2FO4P and a molecular weight of 469.28 g/mol. Its IUPAC name is [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid
PubChem CID11999910
Molecular FormulaC22H20Cl2FO4P
Molecular Weight469.28 g/mol
Exact Mass468.05
IUPAC Name[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid
SMILESCP(=O)(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FO4P/c1-30(27,28)13-29-18-11-20(23)19(21(24)12-18)10-15-4-7-22(26)16(9-15)8-14-2-5-17(25)6-3-14/h2-7,9,11-12,26H,8,10,13H2,1H3,(H,27,28)
InChIKeyJDRLRJPAMXORES-UHFFFAOYSA-N
XLogP6.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.28
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2,6-Dichlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-prop-2-enylphenol
CID 156010492
2-[4-[(2,6-Dichlorophenyl)methoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 156013787
[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid
CID 11998091
[3,5-Dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid
CID 15942272
[3,5-Dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methyl-methylphosphinic acid
CID 57629223
4-[[2,6-Dichloro-4-[[methoxy(methyl)phosphoryl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 57629229
2-[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid
CID 68529551
3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenol
CID 68531408
3,5-Dichloro-4-[3'-(4-fluorobenzyl)-4'-methoxymethoxybenzyl]phenol
CID 68532630
2-[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium
CID 68532850
2-[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid
CID 68534103
2-[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid
CID 68534291

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid?
The IUPAC name of [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid (CID 11999910) is [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid.
What is the SMILES notation for [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid?
The canonical SMILES for [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid is CP(=O)(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid?
The InChIKey is JDRLRJPAMXORES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FO4P/c1-30(27,28)13-29-18-11-20(23)19(21(24)12-18)10-15-4-7-22(26)16(9-15)8-14-2-5-17(25)6-3-14/h2-7,9,11-12,26H,8,10,13H2,1H3,(H,27,28).
What are the key properties of [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid?
[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid has a molecular weight of 469.28 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid is sourced from PubChem (CID 11999910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).