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Chemical ID: 4387039
Chemical ID:
4387039
Name [?]:
8-(dimethylaminomethyl)-6-ethyl-7-hydroxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
SMILES [?]:
CCc1cc2c(=O)c(c(oc2c(c1O)CN(C)C)C(F)(F)F)Oc3ccccc3
InChi [?]:
InChI=1/C21H20F3NO4/c1-4-12-10-14-17(27)19(28-13-8-6-5-7-9-13)20(21(22,23)24)29-18(14)15(16(12)26)11-25(2)3/h5-10,26H,4,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,2,27,26,28,25,29,4,15,3,24,5,12,13,6,11,8,9,19,20,21,22,16,14,7,23,10/E:(2,3)(6,7)(8,9)(22,23,24)/rA:29nCCCCCCOCCOCCCOCNCCCFFFOCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;d8;s9;s5s10;d11;d3s12;s13;s12;s15;s16;s16;s9;s19;s19;s19;s8;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3NO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10046 |
Area: | 555.335 |
Solvation: | -4.78291 |
Coulombic: | -64.8869 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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