ChemDB: Chemical Search
Download
Chemical ID: 7040221
Chemical ID:
7040221
Name [?]:
[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 2-fluorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2F)C=CC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C29H21FO4/c1-33-28-19-20(12-18-27(28)34-29(32)24-9-5-6-10-25(24)30)11-17-26(31)23-15-13-22(14-16-23)21-7-3-2-4-8-21/h2-19H,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,14,15,30,34,13,16,19,6,25,27,24,28,20,7,4,5,29,26,23,12,17,21,8,3,10,18,22,11,2,9/E:(3,4)(7,8)(13,14)(15,16)/rA:34nCOCCCCCCOCOCCCCCCFCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H21FO4 |
All Atoms: | 55 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3182 |
Area: | 712.369 |
Solvation: | -5.49102 |
Coulombic: | -43.6052 |
Bond Count [?]
All: | 37 |
Single: | 22 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 452.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.1 |
LogP (Chemaxon): | 6.81 |
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 |
---|