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

C22H20Cl2FO5P — CID 11998091

IUPAC[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FO5P/c1-29-31(27,28)13-30-18-11-20(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)
InChIKeyCYJKRPGAQFTXAT-UHFFFAOYSA-N
MW485.28 g/mol
LogP6.19
Rot. Bonds8

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

[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid (PubChem CID 11998091) has the molecular formula C22H20Cl2FO5P and a molecular weight of 485.28 g/mol. Its IUPAC name is [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid
PubChem CID11998091
Molecular FormulaC22H20Cl2FO5P
Molecular Weight485.28 g/mol
Exact Mass484.04
IUPAC Name[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FO5P/c1-29-31(27,28)13-30-18-11-20(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)
InChIKeyCYJKRPGAQFTXAT-UHFFFAOYSA-N
XLogP6.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[(2R,4S)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 44589225
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-methylphosphinic acid
CID 11999910
[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

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid?
The IUPAC name of [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid (CID 11998091) is [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid.
What is the SMILES notation for [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid?
The canonical SMILES for [3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid is COP(=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-methoxyphosphinic acid?
The InChIKey is CYJKRPGAQFTXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FO5P/c1-29-31(27,28)13-30-18-11-20(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-methoxyphosphinic acid?
[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid has a molecular weight of 485.28 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxyphosphinic acid is sourced from PubChem (CID 11998091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).