General Information of the Compound
| Compound ID |
CP0025831
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| Compound Name |
3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)-5-[(E)-2-(pyridin-4-yl)ethenyl]phenoxy]phenyl}propanoic acid
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| Structure |
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| Formula |
C25H23Br2NO4
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| Molecular Weight |
561.27
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| Canonical SMILES |
CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)cc(\C=C\c2ccncc2)c1O
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| InChI |
InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)/b5-3+
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| InChIKey |
JFQSWHAFVANRQE-HWKANZROSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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