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Chemical ID: 5287707
Chemical ID:
5287707
Name [?]:
6-[(4-fluorophenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)F
InChi [?]:
InChI=1/C25H21FO6/c1-28-20-13-23(30-3)22(29-2)10-16(20)11-24-25(27)19-9-8-18(12-21(19)32-24)31-14-15-4-6-17(26)7-5-15/h4-13H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:12,1,10,27,31,28,30,19,18,4,13,21,7,25,26,5,29,20,17,6,22,3,8,14,15,32,16,11,2,9,24,23/E:(4,5)(6,7)/rA:32nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21FO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36687 |
Area: | 649.631 |
Solvation: | -8.87391 |
Coulombic: | -49.6813 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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