[4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C23H24FO6P — CID 68535447

IUPAC[4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H24FO6P/c1-14-9-19(30-13-31(27,28)29)10-15(2)20(14)11-16-3-8-22(25)21(12-16)23(26)17-4-6-18(24)7-5-17/h3-10,12,23,25-26H,11,13H2,1-2H3,(H2,27,28,29)
InChIKeySQVJVMFBCBPZHD-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.33
Rot. Bonds7

About [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 68535447) has the molecular formula C23H24FO6P and a molecular weight of 446.41 g/mol. Its IUPAC name is [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID68535447
Molecular FormulaC23H24FO6P
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name[4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H24FO6P/c1-14-9-19(30-13-31(27,28)29)10-15(2)20(14)11-16-3-8-22(25)21(12-16)23(26)17-4-6-18(24)7-5-17/h3-10,12,23,25-26H,11,13H2,1-2H3,(H2,27,28,29)
InChIKeySQVJVMFBCBPZHD-UHFFFAOYSA-N
XLogP4.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mb07811
CID 15942005
MB-07344
CID 15941848
(4S)-4-(3-chlorophenyl)-2-[(3,5-dimethyl-4-(4-hydroxy-3-isopropylbenzyl)phenoxy)methyl]-2-oxido-[1,3,2]-dioxaphosphonane
CID 11998611
[3,5-Dimethyl-4-(3''-sec-butyl-4''-hydroxybenzyl)phenoxy]methylphosphonicAcid
CID 15942131
[3,5-Dimethyl-4-(3''-ethyl-4''-hydroxybenzyl)phenoxy]methylphosphonicAcid
CID 25149503
[3,5-Dimethyl-4-(4''-hydroxy-3''-phenylbenzyl)phenoxy]methylphosphonicAcid
CID 25149504
[3,5-Dimethyl-4-(4''-hydroxy-3''-methylbenzyl)phenoxy]methylphosphonicAcid
CID 25150124
[3,5-Dimethoxy-4-(4''-hydroxy-3''-isopropylbenzyl)phenoxy]ethylphosphonicAcid
CID 25150127
Daldinol
CID 10020507
Vk-0214
CID 15942270
1-(Hydroxymethyl)-2-methoxynaphthalene
CID 2733640
[4-[3-[3-[4-(Hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methanol
CID 164621074

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 68535447) is [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is SQVJVMFBCBPZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FO6P/c1-14-9-19(30-13-31(27,28)29)10-15(2)20(14)11-16-3-8-22(25)21(12-16)23(26)17-4-6-18(24)7-5-17/h3-10,12,23,25-26H,11,13H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 446.41 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 68535447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).