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Chemical ID: 7200705
Chemical ID:
7200705
Name [?]:
3-[3-(4-allyloxy-3-methyl-benzoyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+](C)C)O
InChi [?]:
InChI=1/C26H29FN2O4/c1-5-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(26(32)25(22)31)14-6-13-28(3)4/h5,7-12,16,23,31H,1,6,13-15H2,2-4H3/p+1
InChi Info:
AuxInfo=1/1/N:11,1,31,32,10,28,21,25,5,22,24,6,29,27,9,3,2,20,4,23,7,14,19,12,15,16,26,30,18,13,33,17,8/E:(3,4)(7,8)(10,11)/rA:33cCCCCCCCOCCCCOCCCONCCCCCCCFCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30FN2O4+ |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.3873 |
Area: | 700.771 |
Solvation: | -38.9066 |
Coulombic: | -23.9576 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 453.526 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.33 |
LogP (Chemaxon): | 0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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