2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione

C25H28O3 — CID 11728526

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione
SMILESCc1ccc2c(c1)C(=O)C=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2=O
InChIInChI=1S/C25H28O3/c1-14-8-9-16-18(10-14)21(26)13-17(22(16)27)15-11-19(24(2,3)4)23(28)20(12-15)25(5,6)7/h8-13,28H,1-7H3
InChIKeyJPVQHXUOIYABQQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.76
Rot. Bonds1

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione

2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione (PubChem CID 11728526) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione
PubChem CID11728526
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione
SMILESCc1ccc2c(c1)C(=O)C=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2=O
InChIInChI=1S/C25H28O3/c1-14-8-9-16-18(10-14)21(26)13-17(22(16)27)15-11-19(24(2,3)4)23(28)20(12-15)25(5,6)7/h8-13,28H,1-7H3
InChIKeyJPVQHXUOIYABQQ-UHFFFAOYSA-N
XLogP5.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione
CID 132769838
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 11143964
2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione
CID 164610153
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
CID 141055802
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102313508
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 10862127
2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 136694940
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione (CID 11728526) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione is Cc1ccc2c(c1)C(=O)C=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2=O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione?
The InChIKey is JPVQHXUOIYABQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-14-8-9-16-18(10-14)21(26)13-17(22(16)27)15-11-19(24(2,3)4)23(28)20(12-15)25(5,6)7/h8-13,28H,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione has a molecular weight of 376.50 g/mol, XLogP of 5.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 11728526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).