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Chemical ID: 7023580
Chemical ID:
7023580
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(2-diethylaminoethyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3C)OCC
InChi [?]:
InChI=1/C31H42N2O6/c1-7-11-18-39-25-15-12-22(20-26(25)37-6)28-27(29(34)24-14-13-23(38-10-4)19-21(24)5)30(35)31(36)33(28)17-16-32(8-2)9-3/h12-15,19-20,28,35H,7-11,16-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,24,26,39,36,13,2,23,25,38,3,8,32,31,7,21,20,4,34,10,35,9,33,30,6,11,15,14,28,16,17,22,19,29,27,18,12,37,5/E:(2,3)(8,9)/rA:39cCCCCOCCCCCCOCCCCCONCCNCCCCOCOCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s22;s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;s35;s33;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8866 |
Area: | 837.194 |
Solvation: | -8.04329 |
Coulombic: | -70.5308 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.58 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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