1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

C19H20O4 — CID 139685482

IUPAC1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILESCC(C)(C)c1ccc(C(=O)CC(=O)c2ccc(O)cc2)c(O)c1
InChIInChI=1S/C19H20O4/c1-19(2,3)13-6-9-15(17(22)10-13)18(23)11-16(21)12-4-7-14(20)8-5-12/h4-10,20,22H,11H2,1-3H3
InChIKeyKJUMZRBWXQLPSL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.85
Rot. Bonds4

About 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione (PubChem CID 139685482) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
PubChem CID139685482
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILESCC(C)(C)c1ccc(C(=O)CC(=O)c2ccc(O)cc2)c(O)c1
InChIInChI=1S/C19H20O4/c1-19(2,3)13-6-9-15(17(22)10-13)18(23)11-16(21)12-4-7-14(20)8-5-12/h4-10,20,22H,11H2,1-3H3
InChIKeyKJUMZRBWXQLPSL-UHFFFAOYSA-N
XLogP3.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
(4-tert-butyl-2-hydroxyphenyl)-(2,4-dihydroxyphenyl)methanone
CID 69457104
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
CID 877755
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999
(4-tert-butyl-2-hydroxyphenyl)-(2-tert-butylphenyl)methanone
CID 130471484
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
4-tert-butylbenzene-1,2-diol;phenol
CID 160621546

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione (CID 139685482) is 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione is CC(C)(C)c1ccc(C(=O)CC(=O)c2ccc(O)cc2)c(O)c1.
What is the InChIKey of 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
The InChIKey is KJUMZRBWXQLPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2,3)13-6-9-15(17(22)10-13)18(23)11-16(21)12-4-7-14(20)8-5-12/h4-10,20,22H,11H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione has a molecular weight of 312.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione is sourced from PubChem (CID 139685482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).