ChemDB: Chemical Search
Download
Chemical ID: 7150678
Chemical ID:
7150678
Name [?]:
(2-allyl-4-formyl-6-methoxy-phenyl) 3-bromobenzoate
SMILES [?]:
COc1cc(cc(c1OC(=O)c2cccc(c2)Br)CC=C)C=O
InChi [?]:
InChI=1/C18H15BrO4/c1-3-5-13-8-12(11-20)9-16(22-2)17(13)23-18(21)14-6-4-7-15(19)10-14/h3-4,6-11H,1,5H2,2H3
InChi Info:
AuxInfo=1/0/N:21,1,20,14,19,13,15,6,4,17,22,5,7,12,16,3,8,10,18,23,11,2,9/rA:23nCOCCCCCCOCOCCCCCCBrCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s7;s19;d20;s5;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrO4 |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31327 |
Area: | 540.334 |
Solvation: | -4.19509 |
Coulombic: | -36.8716 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.54 |
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 |
---|