3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

C23H33O6PS — CID 66642918

IUPAC3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(SC)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C23H33O6PS/c1-7-23(8-2,30(24,25)26)29-19-11-16(3)20(17(4)12-19)13-18-9-10-21(28-15-27-5)22(14-18)31-6/h9-12,14H,7-8,13,15H2,1-6H3,(H2,24,25,26)
InChIKeyXWJWHERRRSJYFV-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.67
Rot. Bonds11

About 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (PubChem CID 66642918) has the molecular formula C23H33O6PS and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
PubChem CID66642918
Molecular FormulaC23H33O6PS
Molecular Weight468.55 g/mol
Exact Mass468.17
IUPAC Name3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(SC)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C23H33O6PS/c1-7-23(8-2,30(24,25)26)29-19-11-16(3)20(17(4)12-19)13-18-9-10-21(28-15-27-5)22(14-18)31-6/h9-12,14H,7-8,13,15H2,1-6H3,(H2,24,25,26)
InChIKeyXWJWHERRRSJYFV-UHFFFAOYSA-N
XLogP5.67
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642993
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium
CID 87635083
5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
CID 91128599
5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
CID 66762412
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene
CID 68955167
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 87487379

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (CID 66642918) is 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is CCC(CC)(Oc1cc(C)c(Cc2ccc(OCOC)c(SC)c2)c(C)c1)P(=O)(O)O.
What is the InChIKey of 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The InChIKey is XWJWHERRRSJYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33O6PS/c1-7-23(8-2,30(24,25)26)29-19-11-16(3)20(17(4)12-19)13-18-9-10-21(28-15-27-5)22(14-18)31-6/h9-12,14H,7-8,13,15H2,1-6H3,(H2,24,25,26).
What are the key properties of 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid has a molecular weight of 468.55 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is sourced from PubChem (CID 66642918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).