1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione

C39H44O5 — CID 159705023

IUPAC1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
SMILESC.CC(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3.C18H18O2.CH4/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15;/h5-12H,13H2,1-4H3;3-11,13H,12H2,1-2H3;1H4
InChIKeyMYCHZADHIAPUKF-UHFFFAOYSA-N
MW592.78 g/mol
LogP9.35
Rot. Bonds10

About 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione

1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione (PubChem CID 159705023) has the molecular formula C39H44O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
PubChem CID159705023
Molecular FormulaC39H44O5
Molecular Weight592.78 g/mol
Exact Mass592.32
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
SMILESC.CC(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3.C18H18O2.CH4/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15;/h5-12H,13H2,1-4H3;3-11,13H,12H2,1-2H3;1H4
InChIKeyMYCHZADHIAPUKF-UHFFFAOYSA-N
XLogP9.35
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione?
The IUPAC name of 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) is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione is C.CC(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione?
The InChIKey is MYCHZADHIAPUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C18H18O2.CH4/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15;/h5-12H,13H2,1-4H3;3-11,13H,12H2,1-2H3;1H4.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione?
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione has a molecular weight of 592.78 g/mol, XLogP of 9.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione is sourced from PubChem (CID 159705023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).