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Chemical ID: 4901252
Chemical ID:
4901252
Name [?]:
ethyl 4-[7-(2-methylpropanoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)Oc2c(=O)c3ccc(cc3oc2C(F)(F)F)OC(=O)C(C)C
InChi [?]:
InChI=1/C23H19F3O7/c1-4-30-22(29)13-5-7-14(8-6-13)31-19-18(27)16-10-9-15(32-21(28)12(2)3)11-17(16)33-20(19)23(24,25)26/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,33,2,7,11,8,10,18,17,20,31,6,9,19,16,21,14,13,23,29,4,24,25,26,27,15,30,5,3,12,28,22/E:(2,3)(5,6)(7,8)(24,25,26)/rA:33nCCOCOCCCCCCOCCOCCCCCCOCCFFFOCOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;s24;s24;s24;s19;s28;d29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19F3O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6165 |
Area: | 661.754 |
Solvation: | -4.92733 |
Coulombic: | -81.3925 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.83 |
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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