Chemical ID: 7964961

Cc1ccc(cc1)n2c(ccn2)c3ccc(cc3OCC(=O)c4cccc(c4)C)F
Chemical ID:
7964961
Name [?]:
2-[5-fluoro-2-[2-(p-tolyl)pyrazol-3-yl]-phenoxy]-1-(m-tolyl)ethanone
SMILES [?]:
Cc1ccc(cc1)n2c(ccn2)c3ccc(cc3OCC(=O)c4cccc(c4)C)F
InChi [?]:
InChI=1/C25H21FN2O2/c1-17-6-9-21(10-7-17)28-23(12-13-27-28)22-11-8-20(26)15-25(22)30-16-24(29)19-5-3-4-18(2)14-19/h3-15H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,25,26,24,3,7,15,4,6,14,10,11,28,17,20,2,27,23,16,5,13,9,21,18,30,12,8,22,19/E:(6,7)(9,10)/rA:30nCCCCCCCNCCCNCCCCCCOCCOCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s9;s13;d14;s15;d16;d13s17;s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s16;/rC:3.9949,-.1411,-2.1207;3.1297,-1.2851,-1.6584;1.7818,-1.2992,-1.967;.9863,-2.3465,-1.5452;1.5413,-3.3859,-.8105;2.8952,-3.3688,-.5022;3.6865,-2.3213,-.9315;.7371,-4.4493,-.3808;.7697,-5.0374,.8515;-.1719,-6.0285,.8533;-.7842,-6.0392,-.4004;-.2494,-5.0969,-1.1355;1.6585,-4.6707,1.9746;1.7862,-3.336,2.3599;2.6166,-2.9987,3.4081;3.326,-3.9817,4.081;3.2067,-5.309,3.7064;2.3711,-5.662,2.6598;2.2532,-6.964,2.2912;3.1025,-7.7175,3.1589;3.0173,-9.1788,2.8008;2.3,-9.5395,1.8921;3.8046,-10.1682,3.5538;4.6287,-9.7568,4.6064;5.3628,-10.6897,5.3074;5.2858,-12.0305,4.9719;4.4731,-12.4454,3.9316;3.7282,-11.525,3.2245;4.3975,-13.9074,3.574;4.1375,-3.6427,5.1065;

Chemical Details

Atom Count
Formula:C13H25NO
All Atoms:51
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.83634
Area:622.164
Solvation:-5.71777
Coulombic:-24.7476
Bond Count [?]
All:54
Single:42
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:400.445
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.39
LogP (Chemaxon):5.34

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Descriptor Annotations

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