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Chemical ID: 7018887
Chemical ID:
7018887
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C31H40N2O6/c1-5-6-16-39-25-11-10-23(20-26(25)37-4)28-27(29(34)24-19-21(2)8-9-22(24)3)30(35)31(36)33(28)13-7-12-32-14-17-38-18-15-32/h8-11,19-20,28,35H,5-7,12-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,38,13,2,3,21,35,36,8,7,22,20,24,28,4,25,27,33,10,34,37,9,32,6,11,15,14,30,16,17,23,19,31,29,18,12,26,5/E:(14,15)(17,18)/rA:39cCCCCOCCCCCCOCCCCCONCCCNCCOCCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s24;s25;s26;s23s27;s16;s15;d30;s30;s32;d33;s34;d35;d32s36;s37;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O6 |
All Atoms: | 79 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9641 |
Area: | 813.65 |
Solvation: | -8.37712 |
Coulombic: | -71.1908 |
Bond Count [?]
All: | 42 |
Single: | 33 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 536.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.8 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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