ChemDB: Chemical Search
Download
Chemical ID: 7964961
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|