ChemDB: Chemical Search
Download
Chemical ID: 5685045
Chemical ID:
5685045
Name [?]:
[5-methoxy-2-[3-(p-tolyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
SMILES [?]:
Cc1ccc(cc1)C=CC(=O)c2ccc(cc2OC(=O)c3ccc(cc3)N(=O)=O)OC
InChi [?]:
InChI=1/C24H19NO6/c1-16-3-5-17(6-4-16)7-14-22(26)21-13-12-20(30-2)15-23(21)31-24(27)18-8-10-19(11-9-18)25(28)29/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,3,7,4,6,8,22,26,23,25,14,13,9,16,2,5,21,24,15,12,10,17,19,27,11,20,28,29,30,18/E:(3,4)(5,6)(8,9)(10,11)(28,29)/CRV:25.5/rA:31nCCCCCCCCCCOCCCCCCOCOCCCCCCNOOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;d27;s15;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19NO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.69609 |
Area: | 627.504 |
Solvation: | -9.9915 |
Coulombic: | -47.4807 |
Bond Count [?]
All: | 33 |
Single: | 19 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.59 |
LogP (Chemaxon): | 5.41 |
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 |
---|