ChemDB: Chemical Search
Download
Chemical ID: 5535582
Chemical ID:
5535582
Name [?]:
[2-(2-cyano-3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-bromobenzoate
SMILES [?]:
c1ccc(cc1)C(=O)C(=Cc2ccccc2OC(=O)c3ccc(cc3)Br)C#N
InChi [?]:
InChI=1/C23H14BrNO3/c24-20-12-10-17(11-13-20)23(27)28-21-9-5-4-8-18(21)14-19(15-25)22(26)16-6-2-1-3-7-16/h1-14H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,21,25,22,24,10,27,4,20,11,9,23,16,7,18,26,28,8,19,17/E:(2,3)(6,7)(10,11)(12,13)/rA:28nCCCCCCCOCCCCCCCCOCOCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s9;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H14BrNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5804 |
Area: | 610.936 |
Solvation: | -2.69298 |
Coulombic: | -35.7229 |
Bond Count [?]
All: | 30 |
Single: | 17 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.37 |
LogP (Chemaxon): | 5.88 |
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 |
---|