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Chemical ID: 7437319
Chemical ID:
7437319
Name [?]:
6-[(2-fluorophenyl)methoxy]-2-[(4-nitrophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1ccc(c(c1)COc2ccc3c(c2)OC(=Cc4ccc(cc4)N(=O)=O)C3=O)F
InChi [?]:
InChI=1/C22H14FNO5/c23-19-4-2-1-3-15(19)13-28-17-9-10-18-20(12-17)29-21(22(18)25)11-14-5-7-16(8-6-14)24(26)27/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,19,23,20,22,10,11,17,14,7,18,5,21,9,12,4,13,16,27,29,24,28,25,26,8,15/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:29nCCCCCCCOCCCCCCOCCCCCCCCNOOCOF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;d24;s12s16;d27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14FNO5 |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.27693 |
Area: | 609.354 |
Solvation: | -8.95691 |
Coulombic: | -43.0477 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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