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Chemical ID: 7022855
Chemical ID:
7022855
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3C)OCC
InChi [?]:
InChI=1/C29H38N2O5/c1-6-8-9-18-36-22-12-10-21(11-13-22)26-25(28(33)29(34)31(26)17-16-30(4)5)27(32)24-15-14-23(35-7-2)19-20(24)3/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,33,22,23,2,35,3,4,9,11,8,12,29,28,20,19,5,31,32,10,7,30,27,14,13,25,15,16,21,18,26,24,17,34,6/E:(4,5)(10,11)(12,13)/rA:36cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s32;s30;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2635 |
Area: | 757.052 |
Solvation: | -6.66284 |
Coulombic: | -63.4297 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.66 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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