2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol

C23H27OP — CID 139753681

IUPAC2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol
SMILESCc1cc(P(c2ccccc2)C2(C)C=CC=C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H27OP/c1-17-15-19(22(2,3)4)21(24)20(16-17)25(18-11-7-6-8-12-18)23(5)13-9-10-14-23/h6-16,24H,1-5H3
InChIKeyPUYAHGATOWVMLK-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.32
Rot. Bonds3

About 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol

2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol (PubChem CID 139753681) has the molecular formula C23H27OP and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol
PubChem CID139753681
Molecular FormulaC23H27OP
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol
SMILESCc1cc(P(c2ccccc2)C2(C)C=CC=C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H27OP/c1-17-15-19(22(2,3)4)21(24)20(16-17)25(18-11-7-6-8-12-18)23(5)13-9-10-14-23/h6-16,24H,1-5H3
InChIKeyPUYAHGATOWVMLK-UHFFFAOYSA-N
XLogP5.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2-tert-butyl-4,6-dimethylphenol
CID 87814182
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-tert-butyl-4-methyl-6-[(1R)-1-phenylethyl]phenol
CID 1271819
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-(4-methoxyphenyl)phosphanyl]-4-methylphenol
CID 19351828
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2-tert-butyl-4-methyl-6-[methyl-phenyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenol
CID 102299898
2,6-ditert-butyl-4-methylphenol;3-methylphenol
CID 141330574

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol (CID 139753681) is 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol is Cc1cc(P(c2ccccc2)C2(C)C=CC=C2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol?
The InChIKey is PUYAHGATOWVMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27OP/c1-17-15-19(22(2,3)4)21(24)20(16-17)25(18-11-7-6-8-12-18)23(5)13-9-10-14-23/h6-16,24H,1-5H3.
What are the key properties of 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol?
2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol has a molecular weight of 350.44 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-[(1-methylcyclopenta-2,4-dien-1-yl)-phenylphosphanyl]phenol is sourced from PubChem (CID 139753681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).