Chemical ID: 4387039

CCc1cc2c(=O)c(c(oc2c(c1O)CN(C)C)C(F)(F)F)Oc3ccccc3
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

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Descriptor Annotations

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