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Chemical ID: 7048447
Chemical ID:
7048447
Name [?]:
2-[(3-methoxyphenyl)methylene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzofuran-3-one
SMILES [?]:
COc1cccc(c1)C=C2C(=O)c3ccc(cc3O2)OCc4c(c(c(c(c4F)F)F)F)F
InChi [?]:
InChI=1/C23H13F5O4/c1-30-12-4-2-3-11(7-12)8-17-23(29)14-6-5-13(9-16(14)32-17)31-10-15-18(24)20(26)22(28)21(27)19(15)25/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,15,14,8,9,17,21,7,3,16,13,22,18,10,23,27,24,26,25,11,32,28,31,29,30,12,2,20,19/E:(18,19)(20,21)(24,25)(26,27)/rA:32nCOCCCCCCCCCOCCCCCCOOCCCCCCCFFFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s20;s21;s22;d23;s24;d25;d22s26;s27;s26;s25;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H13F5O4 |
All Atoms: | 45 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.3219 |
Area: | 622.867 |
Solvation: | -9.24978 |
Coulombic: | -46.1566 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 448.339 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.98 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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