ChemDB: Chemical Search
Download
Chemical ID: 7039975
Chemical ID:
7039975
Name [?]:
[4-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2Cl)C=CC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H16Cl2O4/c1-28-22-14-15(6-12-20(26)16-8-10-17(24)11-9-16)7-13-21(22)29-23(27)18-4-2-3-5-19(18)25/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,19,6,24,28,25,27,20,7,4,5,23,26,12,17,21,8,3,10,29,18,22,11,2,9/E:(8,9)(10,11)/rA:29nCOCCCCCCOCOCCCCCCClCCCOCCCCCCCl/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2O4 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3112 |
Area: | 661.551 |
Solvation: | -4.2276 |
Coulombic: | -39.4917 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.276 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.24 |
LogP (Chemaxon): | 6.03 |
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 |
---|