3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

C24H34NO6P — CID 66642819

IUPAC3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(O)c(NC(=O)C(C)C)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C24H34NO6P/c1-7-24(8-2,32(28,29)30)31-19-11-16(5)20(17(6)12-19)13-18-9-10-22(26)21(14-18)25-23(27)15(3)4/h9-12,14-15,26H,7-8,13H2,1-6H3,(H,25,27)(H2,28,29,30)
InChIKeyJJZWJOLCCOAQJP-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.27
Rot. Bonds9

About 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (PubChem CID 66642819) has the molecular formula C24H34NO6P and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
PubChem CID66642819
Molecular FormulaC24H34NO6P
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Name3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(O)c(NC(=O)C(C)C)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C24H34NO6P/c1-7-24(8-2,32(28,29)30)31-19-11-16(5)20(17(6)12-19)13-18-9-10-22(26)21(14-18)25-23(27)15(3)4/h9-12,14-15,26H,7-8,13H2,1-6H3,(H,25,27)(H2,28,29,30)
InChIKeyJJZWJOLCCOAQJP-UHFFFAOYSA-N
XLogP5.27
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642993
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl acetate
CID 158747785
N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylpropanoylamino)phenyl]methyl]phenyl]-2-methylpropanamide
CID 2203693
N,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
CID 68534477
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (CID 66642819) is 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is CCC(CC)(Oc1cc(C)c(Cc2ccc(O)c(NC(=O)C(C)C)c2)c(C)c1)P(=O)(O)O.
What is the InChIKey of 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The InChIKey is JJZWJOLCCOAQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO6P/c1-7-24(8-2,32(28,29)30)31-19-11-16(5)20(17(6)12-19)13-18-9-10-22(26)21(14-18)25-23(27)15(3)4/h9-12,14-15,26H,7-8,13H2,1-6H3,(H,25,27)(H2,28,29,30).
What are the key properties of 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid has a molecular weight of 463.51 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is sourced from PubChem (CID 66642819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).