4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol

C28H42NOP — CID 71191539

IUPAC4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
SMILESCCCCCC(CC)(Pc1ccc(C)cc1/C=N\C)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C28H42NOP/c1-9-11-12-15-28(10-2,31-25-14-13-20(3)16-22(25)19-29-8)24-18-23(27(5,6)7)17-21(4)26(24)30/h13-14,16-19,30-31H,9-12,15H2,1-8H3/b29-19-
InChIKeyJXCKZSUSXGPYJI-CEUNXORHSA-N
MW439.62 g/mol
LogP7.54
Rot. Bonds9

About 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol

4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol (PubChem CID 71191539) has the molecular formula C28H42NOP and a molecular weight of 439.62 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
PubChem CID71191539
Molecular FormulaC28H42NOP
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC Name4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
SMILESCCCCCC(CC)(Pc1ccc(C)cc1/C=N\C)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C28H42NOP/c1-9-11-12-15-28(10-2,31-25-14-13-20(3)16-22(25)19-29-8)24-18-23(27(5,6)7)17-21(4)26(24)30/h13-14,16-19,30-31H,9-12,15H2,1-8H3/b29-19-
InChIKeyJXCKZSUSXGPYJI-CEUNXORHSA-N
XLogP7.54
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[3-[4-fluoro-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356185
4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
CID 71191462
2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
CID 89356307
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356331
2,4-ditert-butyl-6-[1-[4-methyl-2-(methyliminomethyl)phenyl]phosphanylpropyl]phenol
CID 163873282
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88968987
4-tert-butyl-2-[(2R)-2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 70807329
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
CID 71191817

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?
The IUPAC name of 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol (CID 71191539) is 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol is CCCCCC(CC)(Pc1ccc(C)cc1/C=N\C)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?
The InChIKey is JXCKZSUSXGPYJI-CEUNXORHSA-N. The full InChI is InChI=1S/C28H42NOP/c1-9-11-12-15-28(10-2,31-25-14-13-20(3)16-22(25)19-29-8)24-18-23(27(5,6)7)17-21(4)26(24)30/h13-14,16-19,30-31H,9-12,15H2,1-8H3/b29-19-.
What are the key properties of 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol?
4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol has a molecular weight of 439.62 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol is sourced from PubChem (CID 71191539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).