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Chemical ID: 4126722
Chemical ID:
4126722
Name [?]:
4-(4-benzyloxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(c(c3)C)OCc4ccccc4
InChi [?]:
InChI=1/C33H38N2O4/c1-5-24-13-15-26(16-14-24)30-29(32(37)33(38)35(30)20-19-34(6-2)7-3)31(36)27-17-18-28(23(4)21-27)39-22-25-11-9-8-10-12-25/h8-18,21,30,37H,5-7,19-20,22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,21,31,2,18,20,37,36,38,35,39,4,8,5,7,26,27,16,15,30,33,29,3,34,6,25,28,10,9,23,11,12,17,14,24,22,13,32/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:39cCCCCCCCCCCCCONCCNCCCCOCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s17;s20;s11;s10;d23;s23;s25;d26;s27;d28;d25s29;s29;s28;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H38N2O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.4107 |
Area: | 842.276 |
Solvation: | -5.64621 |
Coulombic: | -58.4293 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 526.666 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.65 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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