1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione

C20H22O4 — CID 877592

IUPAC1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H22O4/c1-20(2,3)14-7-5-13(6-8-14)18(22)12-19(23)16-11-15(24-4)9-10-17(16)21/h5-11,21H,12H2,1-4H3
InChIKeyHXPFPZVBPXBBRN-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione

1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione (PubChem CID 877592) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
PubChem CID877592
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H22O4/c1-20(2,3)14-7-5-13(6-8-14)18(22)12-19(23)16-11-15(24-4)9-10-17(16)21/h5-11,21H,12H2,1-4H3
InChIKeyHXPFPZVBPXBBRN-UHFFFAOYSA-N
XLogP4.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
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
1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 873956
1-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 58728327
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 139685482
N'-(4-tert-butylbenzoyl)-2,5-dimethoxybenzohydrazide
CID 8639762
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
CID 7279412
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 68723546
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione (CID 877592) is 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione is COc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
The InChIKey is HXPFPZVBPXBBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(2,3)14-7-5-13(6-8-14)18(22)12-19(23)16-11-15(24-4)9-10-17(16)21/h5-11,21H,12H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione?
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione has a molecular weight of 326.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 877592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).