ChemDB: Chemical Search
Download
Chemical ID: 7295037
Chemical ID:
7295037
Name [?]:
1-(3-bromophenyl)-3-(4-ethoxy-3-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1ccc(cc1OC)C=CC(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C18H17BrO3/c1-3-22-17-10-8-13(11-18(17)21-2)7-9-16(20)14-5-4-6-15(19)12-14/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,18,17,19,12,6,13,5,8,21,7,16,20,14,4,9,22,15,10,3/rA:22nCCOCCCCCCOCCCCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrO3 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19996 |
Area: | 541.221 |
Solvation: | -5.33058 |
Coulombic: | -24.5547 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 361.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.64 |
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 |
---|