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Chemical ID: 5289635
Chemical ID:
5289635
Name [?]:
3-hydroxy-4-(4-isobutoxybenzoyl)-5-(2-methoxyphenyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCN4CCOCC4)O
InChi [?]:
InChI=1/C28H34N2O6/c1-19(2)18-36-21-10-8-20(9-11-21)26(31)24-25(22-6-4-5-7-23(22)34-3)30(28(33)27(24)32)13-12-29-14-16-35-17-15-29/h4-11,19,25,32H,12-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,27,22,23,21,24,8,10,7,11,29,28,31,35,32,34,4,2,9,6,20,25,14,19,12,15,16,30,18,13,36,17,26,33,5/E:(1,2)(8,9)(10,11)(14,15)(16,17)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCOCCO/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;s30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5659 |
Area: | 741.547 |
Solvation: | -6.97272 |
Coulombic: | -72.2888 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.56 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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