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Chemical ID: 7048349
Chemical ID:
7048349
Name [?]:
2-[(2-chlorophenyl)methylene]-6-[(2,4-dichlorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)Cl)Cl
InChi [?]:
InChI=1/C22H13Cl3O3/c23-15-6-5-14(19(25)10-15)12-27-16-7-8-17-20(11-16)28-21(22(17)26)9-13-3-1-2-4-18(13)24/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,22,13,12,7,24,15,19,5,20,23,14,11,4,25,16,8,9,27,28,26,10,18,17/rA:28nCCCCCCCCCOCCCCCCOOCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s25;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl3O3 |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3233 |
Area: | 645.469 |
Solvation: | -2.81344 |
Coulombic: | -29.1865 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.695 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.12 |
LogP (Chemaxon): | 6.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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