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

C20H22O2 — CID 3096610

IUPAC1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O2/c1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4/h5-12H,13H2,1-4H3
InChIKeyMIGOZOUJAOVMKM-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.75
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione (PubChem CID 3096610) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
PubChem CID3096610
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O2/c1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4/h5-12H,13H2,1-4H3
InChIKeyMIGOZOUJAOVMKM-UHFFFAOYSA-N
XLogP4.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
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
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
1-tert-butyl-4-methylbenzene
CID 163486601

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione (CID 3096610) is 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione?
The InChIKey is MIGOZOUJAOVMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione?
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione has a molecular weight of 294.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 3096610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).