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Chemical ID: 6613724
Chemical ID:
6613724
Name [?]:
5-(4-allyloxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)CCCOC)O
InChi [?]:
InChI=1/C26H29NO6/c1-4-16-33-21-11-7-18(8-12-21)23-22(25(29)26(30)27(23)15-6-17-31-3)24(28)19-9-13-20(14-10-19)32-5-2/h4,7-14,23,29H,1,5-6,15-17H2,2-3H3
InChi Info:
AuxInfo=1/0/N:27,1,32,26,2,29,19,23,6,8,20,22,5,9,28,25,30,18,7,4,21,12,17,10,13,14,16,11,33,15,31,3,24/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;d26;s16;s28;s29;s30;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4329 |
Area: | 732.093 |
Solvation: | -7.86941 |
Coulombic: | -66.8239 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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