ChemDB: Chemical Search
Download
Chemical ID: 4108206
Chemical ID:
4108206
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-5-(4-allyloxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)Cc4cccnc4)O)OCC=C
InChi [?]:
InChI=1/C30H28N2O5/c1-4-15-36-23-10-8-22(9-11-23)27-26(28(33)25-13-12-24(17-20(25)3)37-16-5-2)29(34)30(35)32(27)19-21-7-6-14-31-18-21/h4-14,17-18,27,34H,1-2,15-16,19H2,3H3
InChi Info:
AuxInfo=1/0/N:25,37,1,24,36,29,28,17,21,18,20,5,6,30,23,35,3,32,26,2,27,16,19,4,7,10,15,8,11,12,31,14,9,33,13,22,34/E:(8,9)(10,11)/rA:37cCCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s14;s26;s27;d28;s29;d30;d27s31;s11;s4;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.016 |
Area: | 732.381 |
Solvation: | -7.29356 |
Coulombic: | -65.2981 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.15 |
LogP (Chemaxon): | 3.63 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|