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Chemical ID: 7022862
Chemical ID:
7022862
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-ethoxy-3-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(c(c3)C)OCC
InChi [?]:
InChI=1/C29H38N2O5/c1-6-8-9-18-36-23-13-10-21(11-14-23)26-25(28(33)29(34)31(26)17-16-30(4)5)27(32)22-12-15-24(35-7-2)20(3)19-22/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,33,22,23,2,35,3,4,9,11,28,8,12,29,20,19,5,32,31,10,27,7,30,14,13,25,15,16,21,18,26,24,17,34,6/E:(4,5)(10,11)(13,14)/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;s31;s30;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2562 |
Area: | 803.439 |
Solvation: | -6.82973 |
Coulombic: | -63.3229 |
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: | 5.45 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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