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Chemical ID: 7036069
Chemical ID:
7036069
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C26H29NO7/c1-5-14-34-20-12-9-18(16-21(20)33-6-2)23-22(25(29)26(30)27(23)13-15-31-3)24(28)17-7-10-19(32-4)11-8-17/h5,7-12,16,23,29H,1,6,13-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:13,1,23,34,12,2,28,32,7,29,31,8,20,11,21,5,27,6,30,9,4,15,14,25,16,17,19,26,24,18,22,33,3,10/E:(7,8)(10,11)/rA:34cCCOCCCCCCOCCCCCCCONCCOCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s16;s15;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO7 |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.87172 |
Area: | 722.712 |
Solvation: | -9.19608 |
Coulombic: | -73.5264 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 467.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.52 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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