[2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid

C30H46FO3P — CID 22998694

IUPAC[2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid
SMILESCC(C)(C)c1cc(CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(O)F)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H46FO3P/c1-27(2,3)21-15-19(25(32)23(17-21)29(7,8)9)13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31)33/h15-18,32-33H,13-14H2,1-12H3
InChIKeyHOJMVENSKOMCMQ-UHFFFAOYSA-N
MW504.67 g/mol
LogP8.93
Rot. Bonds5

About [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid

[2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid (PubChem CID 22998694) has the molecular formula C30H46FO3P and a molecular weight of 504.67 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid
PubChem CID22998694
Molecular FormulaC30H46FO3P
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Name[2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid
SMILESCC(C)(C)c1cc(CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(O)F)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H46FO3P/c1-27(2,3)21-15-19(25(32)23(17-21)29(7,8)9)13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31)33/h15-18,32-33H,13-14H2,1-12H3
InChIKeyHOJMVENSKOMCMQ-UHFFFAOYSA-N
XLogP8.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,4-ditert-butyl-6-(2-methoxyiminopropyl)phenol
CID 165344196
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
bis(2,4-ditert-butyl-6-methylphenoxy)-fluorophosphane
CID 54348247
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 10811012
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
[2-tert-butyl-6-ethyl-4-(2-hydroxypropan-2-yl)phenyl] methyl hydrogen phosphite
CID 142032599
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid?
The IUPAC name of [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid (CID 22998694) is [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid.
What is the SMILES notation for [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid?
The canonical SMILES for [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid is CC(C)(C)c1cc(CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(O)F)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid?
The InChIKey is HOJMVENSKOMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46FO3P/c1-27(2,3)21-15-19(25(32)23(17-21)29(7,8)9)13-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)34-35(31)33/h15-18,32-33H,13-14H2,1-12H3.
What are the key properties of [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid?
[2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid has a molecular weight of 504.67 g/mol, XLogP of 8.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenoxy]-fluorophosphinous acid is sourced from PubChem (CID 22998694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).