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Chemical ID: 5285772
Chemical ID:
5285772
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-5-(4-isopropoxyphenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC(C)C)CCN(CC)CC)O
InChi [?]:
InChI=1/C29H38N2O5/c1-6-19-35-23-13-11-22(12-14-23)27(32)25-26(21-9-15-24(16-10-21)36-20(4)5)31(29(34)28(25)33)18-17-30(7-2)8-3/h9-16,20,26,33H,6-8,17-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,35,27,28,2,32,34,20,24,7,9,6,10,21,23,30,29,3,26,19,8,5,22,13,18,11,14,15,31,17,12,36,16,4,25/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s26;s17;s29;s30;s31;s32;s31;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7229 |
Area: | 800.044 |
Solvation: | -6.27825 |
Coulombic: | -63.9252 |
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: | 5.39 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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