[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid

C23H33O5P — CID 91092287

IUPAC[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid
SMILESCCC(CC)P(=O)(O)OOc1ccc(Cc2ccc(O)c(C(C)C)c2C)c(C)c1
InChIInChI=1S/C23H33O5P/c1-7-21(8-2)29(25,26)28-27-20-11-9-18(16(5)13-20)14-19-10-12-22(24)23(15(3)4)17(19)6/h9-13,15,21,24H,7-8,14H2,1-6H3,(H,25,26)
InChIKeyJOPQPCFOSMCBLP-UHFFFAOYSA-N
MW420.49 g/mol
LogP6.41
Rot. Bonds9

About [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid

[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid (PubChem CID 91092287) has the molecular formula C23H33O5P and a molecular weight of 420.49 g/mol. Its IUPAC name is [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid.

Molecular Properties

Compound Name[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid
PubChem CID91092287
Molecular FormulaC23H33O5P
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid
SMILESCCC(CC)P(=O)(O)OOc1ccc(Cc2ccc(O)c(C(C)C)c2C)c(C)c1
InChIInChI=1S/C23H33O5P/c1-7-21(8-2)29(25,26)28-27-20-11-9-18(16(5)13-20)14-19-10-12-22(24)23(15(3)4)17(19)6/h9-13,15,21,24H,7-8,14H2,1-6H3,(H,25,26)
InChIKeyJOPQPCFOSMCBLP-UHFFFAOYSA-N
XLogP6.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 90724788
[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
6-ethyl-3-methyl-2-propan-2-ylphenol
CID 89393245
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
CID 54489706
4-[(2-chloro-6-methyl-4-phenylmethoxyphenyl)methyl]-3-fluoro-2-propan-2-ylphenol
CID 170081193
2-[4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-prop-1-en-2-ylphenoxy]-N-methylacetamide
CID 162522458
bis(4-ethyl-3-methylphenyl) carbonate
CID 89437335
[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-1-benzofuran-2-yl]-methylphosphinic acid
CID 129060865

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid?
The IUPAC name of [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid (CID 91092287) is [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid.
What is the SMILES notation for [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid?
The canonical SMILES for [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid is CCC(CC)P(=O)(O)OOc1ccc(Cc2ccc(O)c(C(C)C)c2C)c(C)c1.
What is the InChIKey of [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid?
The InChIKey is JOPQPCFOSMCBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33O5P/c1-7-21(8-2)29(25,26)28-27-20-11-9-18(16(5)13-20)14-19-10-12-22(24)23(15(3)4)17(19)6/h9-13,15,21,24H,7-8,14H2,1-6H3,(H,25,26).
What are the key properties of [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid?
[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid has a molecular weight of 420.49 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid is sourced from PubChem (CID 91092287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).