[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid

C23H34NO4P — CID 90724788

IUPAC[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
SMILESCCC(CC)P(=O)(O)OOc1cc(C)c(Cc2ccc(N)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C23H34NO4P/c1-7-20(8-2)29(25,26)28-27-19-11-16(5)22(17(6)12-19)14-18-9-10-23(24)21(13-18)15(3)4/h9-13,15,20H,7-8,14,24H2,1-6H3,(H,25,26)
InChIKeyQXOOVWIKRJIFDD-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.28
Rot. Bonds9

About [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid

[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid (PubChem CID 90724788) has the molecular formula C23H34NO4P and a molecular weight of 419.50 g/mol. Its IUPAC name is [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid.

Molecular Properties

Compound Name[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
PubChem CID90724788
Molecular FormulaC23H34NO4P
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
SMILESCCC(CC)P(=O)(O)OOc1cc(C)c(Cc2ccc(N)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C23H34NO4P/c1-7-20(8-2)29(25,26)28-27-19-11-16(5)22(17(6)12-19)14-18-9-10-23(24)21(13-18)15(3)4/h9-13,15,20H,7-8,14,24H2,1-6H3,(H,25,26)
InChIKeyQXOOVWIKRJIFDD-UHFFFAOYSA-N
XLogP6.28
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
CID 90722594
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658
[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 91120000
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 91092287
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
The IUPAC name of [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid (CID 90724788) is [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid.
What is the SMILES notation for [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
The canonical SMILES for [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid is CCC(CC)P(=O)(O)OOc1cc(C)c(Cc2ccc(N)c(C(C)C)c2)c(C)c1.
What is the InChIKey of [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
The InChIKey is QXOOVWIKRJIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO4P/c1-7-20(8-2)29(25,26)28-27-19-11-16(5)22(17(6)12-19)14-18-9-10-23(24)21(13-18)15(3)4/h9-13,15,20H,7-8,14,24H2,1-6H3,(H,25,26).
What are the key properties of [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid has a molecular weight of 419.50 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid is sourced from PubChem (CID 90724788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).