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Chemical ID: 6616526
Chemical ID:
6616526
Name [?]:
4-(4-allyloxybenzoyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C26H29NO6/c1-4-16-33-21-13-9-19(10-14-21)24(28)22-23(18-7-11-20(12-8-18)32-5-2)27(15-6-17-31-3)26(30)25(22)29/h4,7-14,23,29H,1,5-6,15-17H2,2-3H3
InChi Info:
AuxInfo=1/0/N:33,1,20,32,2,17,6,8,25,29,5,9,26,28,16,31,18,7,24,4,27,11,10,22,12,13,15,23,21,14,19,3,30/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4821 |
Area: | 734.253 |
Solvation: | -7.87423 |
Coulombic: | -66.8159 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 451.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.23 |
LogP (Chemaxon): | 2.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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