IUPAC name
2-(4-{1-[3-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid
SMILES
CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC(OC(C)(CC)C(O)=O)=CC=C1)C(O)=O
Compound class
;
Therapeutic area
Common name
Clinofibrate
IUPAC name
2-(4-{1-[3-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid
SMILES
CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC(OC(C)(CC)C(O)=O)=CC=C1)C(O)=O
INCHI
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-15-13-20(14-16-22)28(17-8-7-9-18-28)21-11-10-12-23(19-21)34-27(4,6-2)25(31)32/h10-16,19H,5-9,17-18H2,1-4H3,(H,29,30)(H,31,32)
FORMULA
C28H36O6
Common name
Clinofibrate
IUPAC name
2-(4-{1-[3-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid
Molecular weight
468.582
clogP
5.639
clogS
-5.899
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
93.06
Number of Rings
3
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00355 | cyclohexane |
|
C1CCCCC1 | 0.0127 |
| FDBF01318 | (2S)-2-methylbutanoic acid |
|
C(C(=O)O)(CC)C | 0.0007 |
| FDBF03150 | (2S)-2-hydroxypropanoic acid |
|
C(O)(C)C(=O)O | 0.0069 |
| FDBF03947 | (2S)-2-phenoxypropanoic acid |
|
O(c1ccccc1)C(C)C(=O)O | 0.0034 |
| FDBF03948 | (2R)-2-hydroxy-2-methyl-butanoic acid |
|
OC(C)(C(=O)O)CC | 0.0003 |
8 ,
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