Chemical ID: 4108165

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccc(cc3)OC
Chemical ID:
4108165
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccc(cc3)OC
InChi [?]:
InChI=1/C28H34N2O5/c1-6-17-35-22-13-14-23(19(4)18-22)26(31)24-25(20-9-11-21(34-5)12-10-20)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,32H,1,7-8,15-17H2,2-5H3
InChi Info:
AuxInfo=1/0/N:27,1,5,23,35,26,2,4,29,33,30,32,19,18,6,7,25,21,22,28,31,20,17,10,9,15,11,12,3,8,16,14,13,34,24/E:(2,3)(7,8)(9,10)(11,12)/rA:35cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s25;d26;s9;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.7567
Area:705.635
Solvation:-6.88414
Coulombic:-63.9875
Bond Count [?]
All:37
Single:27
Double:10
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:478.58
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.78
LogP (Chemaxon):1.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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