IUPAC name
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C
Compound class
;
Therapeutic area
Common name
Avobenzone
IUPAC name
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C
INCHI
InChI=1S/C20H22O3/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/h5-12H,13H2,1-4H3
FORMULA
C20H22O3
Common name
Avobenzone
IUPAC name
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Molecular weight
310.387
clogP
5.053
clogS
-5.328
HBond Acceptor
3
HBond Donor
0
Total Polar Surface Area
43.37
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00098 | acetaldehyde |
|
CC=O | 0.0182 |
| FDBF00211 | anisole |
|
COc1ccccc1 | 0.0423 |
| FDBF01007 | benzaldehyde |
|
c1(ccccc1)C=O | 0.0086 |
| FDBF01050 | 4-methoxybenzaldehyde |
|
COc1ccc(cc1)C=O | 0.0014 |
| FDBF01469 | 1-phenylethanone |
|
c1(ccccc1)C(=O)C | 0.0031 |
| FDBF01474 | 1-(4-methoxyphenyl)ethanone |
|
COc1ccc(cc1)C(=O)C | 0.0010 |
| FDBF04457 | propanedial |
|
O=CCC=O | 0.0003 |
| FDBF04458 | 3-oxo-3-phenyl-propanal |
|
O=CCC(=O)c1ccccc1 | 0.0003 |
10 ,
2
