Chemical ID: 4855466

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3cccc(c3)OCC=C
Chemical ID:
4855466
Name [?]:
5-(3-allyloxyphenyl)-1-(3-dimethylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3cccc(c3)OCC=C
InChi [?]:
InChI=1/C25H27FN2O4/c1-4-15-32-20-8-5-7-18(16-20)22-21(23(29)17-9-11-19(26)12-10-17)24(30)25(31)28(22)14-6-13-27(2)3/h4-5,7-12,16,22,30H,1,6,13-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:32,1,3,31,25,5,24,26,17,21,18,20,4,6,30,28,16,23,19,27,9,8,14,10,11,22,2,7,15,13,12,29/E:(2,3)(9,10)(11,12)/rA:32cCNCCCCNCCCCOOCOCCCCCCFCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27FN2O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.36
Area:670.267
Solvation:-6.39671
Coulombic:-60.5799
Bond Count [?]
All:34
Single:24
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:438.491
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.1
LogP (Chemaxon):-0.01

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Descriptor Annotations

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