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Chemical ID: 4389364
Chemical ID:
4389364
Name [?]:
methyl 2-[3-(2-naphthyloxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILES [?]:
CC(C(=O)OC)Oc1ccc2c(c1)oc(c(c2=O)Oc3ccc4ccccc4c3)C(F)(F)F
InChi [?]:
InChI=1/C24H17F3O6/c1-13(23(29)30-2)31-17-9-10-18-19(12-17)33-22(24(25,26)27)21(20(18)28)32-16-8-7-14-5-3-4-6-15(14)11-16/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,25,26,24,27,22,21,9,10,29,13,2,23,28,20,8,11,12,17,16,15,3,30,31,32,33,18,4,5,7,19,14/E:(25,26,27)/rA:33cCCCOOCOCCCCCCOCCCOOCCCCCCCCCCCFFF/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s11s16;d17;s16;s19;s20;d21;s22;s23;d24;s25;d26;d23s27;d20s28;s15;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17F3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.91349 |
Area: | 632.259 |
Solvation: | -5.89298 |
Coulombic: | -71.4331 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.11 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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