4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol

C28H43FNOP — CID 71191462

IUPAC4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
SMILESCCCCCC(CC)(Pc1ccc(F)cc1CN(C)C)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C28H43FNOP/c1-9-11-12-15-28(10-2,24-18-22(27(4,5)6)16-20(3)26(24)31)32-25-14-13-23(29)17-21(25)19-30(7)8/h13-14,16-18,31-32H,9-12,15,19H2,1-8H3
InChIKeySYWNHKBUEXJYQA-UHFFFAOYSA-N
MW459.63 g/mol
LogP7.39
Rot. Bonds10

About 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol

4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol (PubChem CID 71191462) has the molecular formula C28H43FNOP and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
PubChem CID71191462
Molecular FormulaC28H43FNOP
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol
SMILESCCCCCC(CC)(Pc1ccc(F)cc1CN(C)C)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C28H43FNOP/c1-9-11-12-15-28(10-2,24-18-22(27(4,5)6)16-20(3)26(24)31)32-25-14-13-23(29)17-21(25)19-30(7)8/h13-14,16-18,31-32H,9-12,15,19H2,1-8H3
InChIKeySYWNHKBUEXJYQA-UHFFFAOYSA-N
XLogP7.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 71191539
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
2-[3-[2-(anilinomethyl)-4-methylphenyl]phosphanyloctan-3-yl]-4,6-ditert-butylphenol
CID 89356307
4-tert-butyl-2-(2,3-dimethyloctan-2-yl)-6-[3-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 89356331
2-[3-[2-[(dimethylamino)methyl]-4-methylphenyl]phosphanylpentan-3-yl]phenol
CID 71039669
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89214597
4-tert-butyl-2-[(2R)-2-[2-(hydroxymethyl)-4-methylphenyl]phosphanylpentan-2-yl]-6-methylphenol
CID 70807329
4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
CID 88968987
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
CID 89356663
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
CID 71191817
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol (CID 71191462) is 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol is CCCCCC(CC)(Pc1ccc(F)cc1CN(C)C)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol?
The InChIKey is SYWNHKBUEXJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FNOP/c1-9-11-12-15-28(10-2,24-18-22(27(4,5)6)16-20(3)26(24)31)32-25-14-13-23(29)17-21(25)19-30(7)8/h13-14,16-18,31-32H,9-12,15,19H2,1-8H3.
What are the key properties of 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol?
4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol has a molecular weight of 459.63 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[2-[(dimethylamino)methyl]-4-fluorophenyl]phosphanyloctan-3-yl]-6-methylphenol is sourced from PubChem (CID 71191462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).