3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one

C21H24O — CID 143097363

IUPAC3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24O/c1-15-6-8-18(9-7-15)20(22)14-16(2)17-10-12-19(13-11-17)21(3,4)5/h6-13H,2,14H2,1,3-5H3
InChIKeyZJJKRIPMMBDJGJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.58
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one

3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one (PubChem CID 143097363) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
PubChem CID143097363
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24O/c1-15-6-8-18(9-7-15)20(22)14-16(2)17-10-12-19(13-11-17)21(3,4)5/h6-13H,2,14H2,1,3-5H3
InChIKeyZJJKRIPMMBDJGJ-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
1-tert-butyl-4-methylbenzene
CID 163486601
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 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one (CID 143097363) is 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one is C=C(CC(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one?
The InChIKey is ZJJKRIPMMBDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-15-6-8-18(9-7-15)20(22)14-16(2)17-10-12-19(13-11-17)21(3,4)5/h6-13H,2,14H2,1,3-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one?
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one has a molecular weight of 292.42 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 143097363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).