[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate

C21H27Cl2O5P — CID 23466418

IUPAC[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
SMILESCC(C)(C)c1cc(Cl)cc(Cc2cc(Cl)cc(C(C)(C)C)c2OP(=O)(O)O)c1O
InChIInChI=1S/C21H27Cl2O5P/c1-20(2,3)16-10-14(22)8-12(18(16)24)7-13-9-15(23)11-17(21(4,5)6)19(13)28-29(25,26)27/h8-11,24H,7H2,1-6H3,(H2,25,26,27)
InChIKeyGATQMABVKFLJDO-UHFFFAOYSA-N
MW461.32 g/mol
LogP6.36
Rot. Bonds4

About [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate

[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate (PubChem CID 23466418) has the molecular formula C21H27Cl2O5P and a molecular weight of 461.32 g/mol. Its IUPAC name is [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
PubChem CID23466418
Molecular FormulaC21H27Cl2O5P
Molecular Weight461.32 g/mol
Exact Mass460.10
IUPAC Name[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
SMILESCC(C)(C)c1cc(Cl)cc(Cc2cc(Cl)cc(C(C)(C)C)c2OP(=O)(O)O)c1O
InChIInChI=1S/C21H27Cl2O5P/c1-20(2,3)16-10-14(22)8-12(18(16)24)7-13-9-15(23)11-17(21(4,5)6)19(13)28-29(25,26)27/h8-11,24H,7H2,1-6H3,(H2,25,26,27)
InChIKeyGATQMABVKFLJDO-UHFFFAOYSA-N
XLogP6.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dichlorophen
CID 3037
Trichlorophene
CID 62616
2,2'-Methylenebis(4-chloro-6-methylphenol)
CID 253827
Phenol, 2,2'-ethylidenebis(4-chloro-
CID 95029
2,6-Di-tert-butyl-4-chlorophenol
CID 77728
4-Chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-tert-butyl-phenyl)methyl]-3-methyl-6-tert-butyl-phenol
CID 221363
4-Chloro-2,6-bis[(2-hydroxyphenyl)methyl]phenol
CID 12772652
4-Chloro-2,6-bis(2-hydroxy-5-methylbenzyl)phenol
CID 241062
4-Chloro-2-[[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)phenol
CID 458149
2,2'-Methylenebis(4-tert-butyl-6-chlorophenol)
CID 234761
2,2'-[(5-Chloro-2-hydroxy-1,3-phenylene)bis(methylene)]bis(4,6-dimethylphenol)
CID 241065
4-Chloro-2,6-bis[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]phenol
CID 241218

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate?
The IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate (CID 23466418) is [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate.
What is the SMILES notation for [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate?
The canonical SMILES for [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate is CC(C)(C)c1cc(Cl)cc(Cc2cc(Cl)cc(C(C)(C)C)c2OP(=O)(O)O)c1O.
What is the InChIKey of [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate?
The InChIKey is GATQMABVKFLJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2O5P/c1-20(2,3)16-10-14(22)8-12(18(16)24)7-13-9-15(23)11-17(21(4,5)6)19(13)28-29(25,26)27/h8-11,24H,7H2,1-6H3,(H2,25,26,27).
What are the key properties of [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate?
[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate has a molecular weight of 461.32 g/mol, XLogP of 6.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate is sourced from PubChem (CID 23466418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).