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

C20H22O3 — CID 776153

IUPAC1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
SMILESCc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H22O3/c1-13-5-10-17(21)16(11-13)19(23)12-18(22)14-6-8-15(9-7-14)20(2,3)4/h5-11,21H,12H2,1-4H3
InChIKeyHNCMBEUSZKMONR-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.45
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione (PubChem CID 776153) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
PubChem CID776153
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
SMILESCc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H22O3/c1-13-5-10-17(21)16(11-13)19(23)12-18(22)14-6-8-15(9-7-14)20(2,3)4/h5-11,21H,12H2,1-4H3
InChIKeyHNCMBEUSZKMONR-UHFFFAOYSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 139685482
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
CID 877755
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 4530933
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
1-(5-acetyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 10107801
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione (CID 776153) is 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione is Cc1ccc(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-methylphenyl)propane-1,3-dione?
The InChIKey is HNCMBEUSZKMONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-13-5-10-17(21)16(11-13)19(23)12-18(22)14-6-8-15(9-7-14)20(2,3)4/h5-11,21H,12H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione has a molecular weight of 310.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 776153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).