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Chemical ID: 5111090
Chemical ID:
5111090
Name [?]:
4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(4-isopropylphenyl)-methyl]-1H-quinolin-2-one
SMILES [?]:
CC(C)c1ccc(cc1)C(c2c(c3ccccc3[nH]c2=O)O)c4c(c5ccccc5[nH]c4=O)O
InChi [?]:
InChI=1/C28H24N2O4/c1-15(2)16-11-13-17(14-12-16)22(23-25(31)18-7-3-5-9-20(18)29-27(23)33)24-26(32)19-8-4-6-10-21(19)30-28(24)34/h3-15,22H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChi Info:
AuxInfo=1/1/N:1,3,15,27,16,28,14,26,17,29,5,9,6,8,2,4,7,13,25,18,30,10,11,23,12,24,20,32,19,31,22,34,21,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/rA:34nCCCCCCCCCCCCCCCCCCNCOOCCCCCCCCNCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s12;s10;d23;s24;s25;d26;s27;d28;d25s29;s30;s23s31;d32;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3742 |
Area: | 628.323 |
Solvation: | -4.33385 |
Coulombic: | -76.2545 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 452.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.96 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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