ChemDB: Chemical Search
Download
Chemical ID: 7048354
Chemical ID:
7048354
Name [?]:
6-[(2,4-dichlorophenyl)methoxy]-2-[(4-isopropylphenyl)methylene]benzofuran-3-one
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C25H20Cl2O3/c1-15(2)17-5-3-16(4-6-17)11-24-25(28)21-10-9-20(13-23(21)30-24)29-14-18-7-8-19(26)12-22(18)27/h3-13,15H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,8,5,9,24,25,16,15,10,27,18,22,2,7,4,23,26,17,14,28,19,11,12,30,29,13,21,20/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCCCOCCCCCCOOCCCCCCCClCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20Cl2O3 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0903 |
Area: | 680.906 |
Solvation: | -2.93234 |
Coulombic: | -29.2734 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 439.33 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.91 |
LogP (Chemaxon): | 7.09 |
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 |
---|