[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid

C28H45O5PSi — CID 68814131

IUPAC[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C28H45O5PSi/c1-18(2)26-15-24(11-12-28(26)33-35(19(3)4,20(5)6)21(7)8)16-27-22(9)13-25(14-23(27)10)32-17-34(29,30)31/h11-15,18-21H,16-17H2,1-10H3,(H2,29,30,31)
InChIKeyPVAOOMFPRMSGOZ-UHFFFAOYSA-N
MW520.72 g/mol
LogP8.09
Rot. Bonds11

About [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid

[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid (PubChem CID 68814131) has the molecular formula C28H45O5PSi and a molecular weight of 520.72 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
PubChem CID68814131
Molecular FormulaC28H45O5PSi
Molecular Weight520.72 g/mol
Exact Mass520.28
IUPAC Name[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C28H45O5PSi/c1-18(2)26-15-24(11-12-28(26)33-35(19(3)4,20(5)6)21(7)8)16-27-22(9)13-25(14-23(27)10)32-17-34(29,30)31/h11-15,18-21H,16-17H2,1-10H3,(H2,29,30,31)
InChIKeyPVAOOMFPRMSGOZ-UHFFFAOYSA-N
XLogP8.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
3-[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenyl]propanoic acid
CID 11070919
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658
[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 87487379
propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
CID 71038672

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid?
The IUPAC name of [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid (CID 68814131) is [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid.
What is the SMILES notation for [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid?
The canonical SMILES for [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1.
What is the InChIKey of [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid?
The InChIKey is PVAOOMFPRMSGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45O5PSi/c1-18(2)26-15-24(11-12-28(26)33-35(19(3)4,20(5)6)21(7)8)16-27-22(9)13-25(14-23(27)10)32-17-34(29,30)31/h11-15,18-21H,16-17H2,1-10H3,(H2,29,30,31).
What are the key properties of [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid?
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid has a molecular weight of 520.72 g/mol, XLogP of 8.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 68814131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).