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Chemical ID: 5268991
Chemical ID:
5268991
Name [?]:
6-[(2,6-dichlorophenyl)methoxy]-2-[(4-fluorophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(c(c(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccc(cc4)F)C3=O)Cl
InChi [?]:
InChI=1/C22H13Cl2FO3/c23-18-2-1-3-19(24)17(18)12-27-15-8-9-16-20(11-15)28-21(22(16)26)10-13-4-6-14(25)7-5-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,20,24,21,23,11,12,18,15,8,19,22,10,13,4,3,5,14,17,26,28,7,25,27,9,16/E:(2,3)(4,5)(6,7)(18,19)(23,24)/rA:28nCCCCCCClCOCCCCCCOCCCCCCCCFCOCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;d26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl2FO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1587 |
Area: | 608.232 |
Solvation: | -4.04706 |
Coulombic: | -31.6225 |
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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