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Chemical ID: 7018954
Chemical ID:
7018954
Name [?]:
1-(2-diethylaminoethyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3cc(ccc3C)C
InChi [?]:
InChI=1/C28H36N2O4/c1-6-17-34-22-13-11-21(12-14-22)25-24(26(31)23-18-19(4)9-10-20(23)5)27(32)28(33)30(25)16-15-29(7-2)8-3/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,21,23,34,33,2,20,22,30,31,7,9,6,10,18,17,3,28,29,32,8,5,27,12,11,25,13,14,19,16,26,24,15,4/E:(2,3)(7,8)(11,12)(13,14)/rA:34cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 70 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1985 |
Area: | 707.328 |
Solvation: | -5.48466 |
Coulombic: | -56.4348 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.47 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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