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Chemical ID: 5289448
Chemical ID:
5289448
Name [?]:
6-[(2,6-dichlorophenyl)methoxy]-2-[(2-methoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccccc1C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)Cl
InChi [?]:
InChI=1/C23H16Cl2O4/c1-27-20-8-3-2-5-14(20)11-22-23(26)16-10-9-15(12-21(16)29-22)28-13-17-18(24)6-4-7-19(17)25/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,25,7,24,26,4,15,14,9,17,21,8,16,13,22,23,27,3,18,10,11,29,28,12,2,20,19/E:(6,7)(18,19)(24,25)/rA:29nCOCCCCCCCCCOCCCCCCOOCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1307 |
Area: | 626.628 |
Solvation: | -4.53496 |
Coulombic: | -34.9875 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.276 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.42 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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