Chemical ID: 4853451

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccc(c3OC)OC
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue