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Chemical ID: 7965417
Chemical ID:
7965417
Name [?]:
3-[[1-(4-fluorophenyl)-3-(4-methoxyphenyl)-pyrazol-4-yl]methylene]chroman-4-one
SMILES [?]:
COc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)F)C=C4COc5ccccc5C4=O
InChi [?]:
InChI=1/C26H19FN2O3/c1-31-22-12-6-17(7-13-22)25-18(15-29(28-25)21-10-8-20(27)9-11-21)14-19-16-32-24-5-3-2-4-23(24)26(19)30/h2-15H,16H2,1H3/b19-14+
InChi Info:
AuxInfo=1/0/N:1,28,27,29,26,5,7,16,18,15,19,4,8,21,11,23,6,10,22,17,14,3,30,25,9,31,20,13,12,32,2,24/E:(6,7)(8,9)(10,11)(12,13)/rA:32nCOCCCCCCCCCNNCCCCCCFCCCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s22;s23;s24;s25;d26;s27;d28;d25s29;s22s30;d31;/rC:.0358,1.1148,.7388;.0206,-.3069,.5952;-1.2833,-.6788,.5076;-2.2831,.2832,.5601;-3.6072,-.0908,.4714;-3.9419,-1.4372,.3289;-2.9352,-2.401,.2766;-1.6128,-2.0196,.3601;-5.3639,-1.8428,.2338;-5.9053,-2.9462,-.5692;-7.2714,-2.9522,-.3505;-7.5553,-1.9529,.5036;-6.3786,-1.2867,.8568;-8.8362,-1.6314,.972;-9.9344,-2.3738,.5582;-11.1958,-2.0557,1.0214;-11.3661,-.9968,1.8977;-10.2722,-.2549,2.3111;-9.0083,-.5737,1.8551;-12.6011,-.6869,2.3493;-5.1489,-3.8595,-1.4317;-5.791,-4.5852,-2.3775;-7.2428,-4.3395,-2.7115;-7.4665,-4.4431,-4.1091;-7.134,-5.6726,-4.556;-7.9522,-6.3251,-5.4699;-7.6054,-7.5752,-5.9408;-6.443,-8.1961,-5.5132;-5.6198,-7.5681,-4.6006;-5.9658,-6.311,-4.1161;-5.1239,-5.6165,-3.1111;-3.9558,-5.9056,-2.9215;
Chemical Details
Atom Count
Formula: | C9H11F2NO |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0169 |
Area: | 640.585 |
Solvation: | -5.99777 |
Coulombic: | -33.535 |
Bond Count [?]
All: | 55 |
Single: | 42 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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