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Chemical ID: 7048612
Chemical ID:
7048612
Name [?]:
6-[(2-chloro-4-fluoro-phenyl)methoxy]-2-[(4-fluorophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(ccc1C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4Cl)F)F
InChi [?]:
InChI=1/C22H13ClF2O3/c23-19-10-16(25)6-3-14(19)12-27-17-7-8-18-20(11-17)28-21(22(18)26)9-13-1-4-15(24)5-2-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,5,21,2,4,22,13,12,7,24,15,19,6,20,3,23,14,11,25,16,8,9,26,28,27,10,18,17/E:(1,2)(4,5)/rA:28nCCCCCCCCCOCCCCCCOOCCCCCCCClFF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s25;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13ClF2O3 |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2815 |
Area: | 594.73 |
Solvation: | -4.58677 |
Coulombic: | -34.5793 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.786 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.2 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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