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Chemical ID: 6612959
Chemical ID:
6612959
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CCCN(C)C)O)OCC=C
InChi [?]:
InChI=1/C26H29FN2O4/c1-5-15-33-18-11-12-19(17(2)16-18)24(30)22-23(20-9-6-7-10-21(20)27)29(26(32)25(22)31)14-8-13-28(3)4/h5-7,9-12,16,23,31H,1,8,13-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:33,1,27,28,32,18,19,24,17,20,5,6,25,23,31,3,2,4,7,16,21,10,15,8,11,12,22,26,14,9,29,13,30/E:(3,4)/rA:33cCCCCCCCCOCCCONCCCCCCCFCCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s24;s25;s26;s26;s11;s4;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29FN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4128 |
Area: | 694.039 |
Solvation: | -5.93821 |
Coulombic: | -61.0931 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 452.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 0.46 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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