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Chemical ID: 7018880
Chemical ID:
7018880
Name [?]:
4-(2,5-dimethylbenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C28H34N2O6/c1-4-36-23-17-20(8-9-22(23)31)25-24(26(32)21-16-18(2)6-7-19(21)3)27(33)28(34)30(25)11-5-10-29-12-14-35-15-13-29/h6-9,16-17,25,31,33H,4-5,10-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,35,2,18,32,33,7,8,19,17,21,25,22,24,30,5,31,34,6,29,9,4,12,11,27,13,14,20,16,10,28,26,15,23,3/E:(12,13)(14,15)/rA:36cCCOCCCCCCOCCCCONCCCNCCOCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 70 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0041 |
Area: | 740.087 |
Solvation: | -7.49805 |
Coulombic: | -79.6342 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.82 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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