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Chemical ID: 7969726
Chemical ID:
7969726
Name [?]:
2-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
SMILES [?]:
c1ccc(cc1)OC2=C(Oc3cc(ccc3C2=O)OCC(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C18H11F3O6/c19-18(20,21)17-16(26-10-4-2-1-3-5-10)15(24)12-7-6-11(8-13(12)27-17)25-9-14(22)23/h1-8H,9H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,12,15,24,4,14,11,16,25,9,8,18,19,20,21,22,26,27,10,23,7,17/E:(2,3)(4,5)(19,20,21)(22,23)/rA:27nCCCCCCOCCOCCCCCCOCCFFFOCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s18;s19;s19;s19;s14;s23;s24;d25;s25;/rC:-.0167,1.3785,.0096;1.1698,2.0886,.0021;2.3773,1.418,-.0135;2.399,.0305,-.0212;1.2068,-.6796,-.0132;.0021,-.0041,.002;3.5854,-.6315,-.037;3.294,-1.9611,-.0411;3.1474,-2.6666,1.1871;3.2776,-2.1049,2.2618;2.8315,-4.103,1.1054;2.6685,-4.8785,2.2544;2.3756,-6.2072,2.1386;2.2393,-6.792,.881;2.3979,-6.0364,-.2682;2.6953,-4.6843,-.1676;2.8553,-3.9257,-1.2707;3.1367,-2.6176,-1.2077;3.2979,-1.8509,-2.4951;4.6373,-1.8909,-2.8971;2.4964,-2.4288,-3.4855;2.9097,-.5214,-2.2978;1.9489,-8.1144,.7819;1.8476,-8.6161,2.1161;1.5248,-10.0876,2.0762;1.3949,-10.649,1.0142;1.3817,-10.7745,3.2205;
Chemical Details
Atom Count
Formula: | C18H11F3O6 |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.10005 |
Area: | 528.936 |
Solvation: | -6.12334 |
Coulombic: | -77.2959 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.272 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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