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Chemical ID: 4853451
Chemical ID:
4853451
Name [?]:
4-(4-allyloxybenzoyl)-5-(2,3-dimethoxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccc(c3OC)OC
InChi [?]:
InChI=1/C26H30N2O6/c1-6-16-34-18-12-10-17(11-13-18)23(29)21-22(19-8-7-9-20(32-4)25(19)33-5)28(15-14-27(2)3)26(31)24(21)30/h6-13,22,30H,1,14-16H2,2-5H3
InChi Info:
AuxInfo=1/0/N:24,1,3,34,32,23,27,26,28,16,20,17,19,4,5,22,15,18,25,29,8,7,13,9,30,10,2,6,14,12,11,33,31,21/E:(2,3)(10,11)(12,13)/rA:34cCNCCCNCCCCOOCOCCCCCCOCCCCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;s30;s31;s29;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.97494 |
Area: | 686.625 |
Solvation: | -7.1907 |
Coulombic: | -71.8563 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 466.526 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.14 |
LogP (Chemaxon): | -0.33 |
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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