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Chemical ID: 5277197
Chemical ID:
5277197
Name [?]:
3-hydroxy-4-(4-isobutoxybenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C29H36N2O6/c1-20(2)19-37-22-11-9-21(10-12-22)27(32)25-26(23-7-4-5-8-24(23)35-3)31(29(34)28(25)33)14-6-13-30-15-17-36-18-16-30/h4-5,7-12,20,26,33H,6,13-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,27,22,23,29,21,24,8,10,7,11,30,28,32,36,33,35,4,2,9,6,20,25,14,19,12,15,16,31,18,13,37,17,26,34,5/E:(1,2)(9,10)(11,12)(15,16)(17,18)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCOCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s18;s28;s29;s30;s31;s32;s33;s34;s31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1226 |
Area: | 770.276 |
Solvation: | -7.13427 |
Coulombic: | -72.125 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.92 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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