Chemical ID: 6613343

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CCN(C)C)O)OCC=C
Chemical ID:
6613343
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(2-dimethylaminoethyl)-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CCN(C)C)O)OCC=C
InChi [?]:
InChI=1/C25H27FN2O4/c1-5-14-32-17-10-11-18(16(2)15-17)23(29)21-22(19-8-6-7-9-20(19)26)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,30H,1,12-14H2,2-4H3
InChi Info:
AuxInfo=1/0/N:32,1,26,27,31,18,19,17,20,5,6,24,23,30,3,2,4,7,16,21,10,15,8,11,12,22,25,14,9,28,13,29/E:(3,4)/rA:32cCCCCCCCCOCCCONCCCCCCCFCCNCCOOCCC/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;s25;s11;s4;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27FN2O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.9257
Area:665.943
Solvation:-5.72287
Coulombic:-61.355
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:438.491
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.18
LogP (Chemaxon):0.76

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Descriptor Annotations

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