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Chemical ID: 4895278
Chemical ID:
4895278
Name [?]:
2-[(2,6-dichlorophenyl)methylene]-6-[(2-fluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
c1ccc(c(c1)COc2ccc3c(c2)OC(=Cc4c(cccc4Cl)Cl)C3=O)F
InChi [?]:
InChI=1/C22H13Cl2FO3/c23-17-5-3-6-18(24)16(17)11-21-22(26)15-9-8-14(10-20(15)28-21)27-12-13-4-1-2-7-19(13)25/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,21,6,20,22,3,10,11,14,17,7,5,9,12,18,19,23,4,13,16,26,25,24,28,27,8,15/E:(5,6)(17,18)(23,24)/rA:28nCCCCCCCOCCCCCCOCCCCCCCCClClCOF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s19;s12s16;d26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl2FO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4941 |
Area: | 604.302 |
Solvation: | -3.61344 |
Coulombic: | -32.0846 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 415.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.66 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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