2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol

C36H49NO2 — CID 159562105

IUPAC2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2cc3ccccc3c2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H27NO.C14H22O/c1-21(2,3)17-11-18(22(4,5)6)20(24)19(12-17)23-13-15-9-7-8-10-16(15)14-23;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-14,24H,1-6H3;7-9,15H,1-6H3
InChIKeyMGTDBKBVSRFTPS-UHFFFAOYSA-N
MW527.79 g/mol
LogP9.92
Rot. Bonds1

About 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol

2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol (PubChem CID 159562105) has the molecular formula C36H49NO2 and a molecular weight of 527.79 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol
PubChem CID159562105
Molecular FormulaC36H49NO2
Molecular Weight527.79 g/mol
Exact Mass527.38
IUPAC Name2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2cc3ccccc3c2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H27NO.C14H22O/c1-21(2,3)17-11-18(22(4,5)6)20(24)19(12-17)23-13-15-9-7-8-10-16(15)14-23;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-14,24H,1-6H3;7-9,15H,1-6H3
InChIKeyMGTDBKBVSRFTPS-UHFFFAOYSA-N
XLogP9.92
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-isoindol-2-ylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-isoindol-2-ylphenol
CID 71262712
2,4-ditert-butyl-6-(3H-cinnolin-2-yl)phenol
CID 88960814
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol
CID 158827924
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
CID 135046337
CID 135046337
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol?
The IUPAC name of 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol (CID 159562105) is 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol.
What is the SMILES notation for 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol?
The canonical SMILES for 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol is CC(C)(C)c1cc(-n2cc3ccccc3c2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol?
The InChIKey is MGTDBKBVSRFTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C14H22O/c1-21(2,3)17-11-18(22(4,5)6)20(24)19(12-17)23-13-15-9-7-8-10-16(15)14-23;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-14,24H,1-6H3;7-9,15H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol?
2,4-ditert-butyl-6-isoindol-2-ylphenol;3,5-ditert-butylphenol has a molecular weight of 527.79 g/mol, XLogP of 9.92, 1 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-isoindol-2-ylphenol;3,5-ditert-butylphenol is sourced from PubChem (CID 159562105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).