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Chemical ID: 5270461
Chemical ID:
5270461
Name [?]:
2-[(2,4-dimethoxyphenyl)methylene]-6-[(2-fluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4F
InChi [?]:
InChI=1/C24H19FO5/c1-27-17-8-7-15(21(12-17)28-2)11-23-24(26)19-10-9-18(13-22(19)30-23)29-14-16-5-3-4-6-20(16)25/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,27,25,28,5,4,17,16,11,8,19,23,6,24,3,18,15,29,7,20,12,13,30,14,2,9,22,21/rA:30nCOCCCCCCOCCCCOCCCCCCOOCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67094 |
Area: | 618.229 |
Solvation: | -5.78477 |
Coulombic: | -45.0699 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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