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

C26H26O4 — CID 175128821

IUPAC1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2O)cc1
InChIInChI=1S/C26H26O4/c1-26(2,3)19-13-9-17(10-14-19)24(28)23(21-7-5-6-8-22(21)27)25(29)18-11-15-20(30-4)16-12-18/h5-16,23,27H,1-4H3
InChIKeyVAEVRBREJSRMMJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.55
Rot. Bonds6

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

1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 175128821) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID175128821
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2O)cc1
InChIInChI=1S/C26H26O4/c1-26(2,3)19-13-9-17(10-14-19)24(28)23(21-7-5-6-8-22(21)27)25(29)18-11-15-20(30-4)16-12-18/h5-16,23,27H,1-4H3
InChIKeyVAEVRBREJSRMMJ-UHFFFAOYSA-N
XLogP5.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.55
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

3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 86032974
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
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855511
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
2-[3-(4-tert-butylphenyl)-2-methylpropoxy]-1-(4-methoxyphenyl)propan-1-one
CID 142188099
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione (CID 175128821) is 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is VAEVRBREJSRMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-26(2,3)19-13-9-17(10-14-19)24(28)23(21-7-5-6-8-22(21)27)25(29)18-11-15-20(30-4)16-12-18/h5-16,23,27H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 402.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 175128821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).