Chemical ID: 7022701

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCC=C
Chemical ID:
7022701
Name [?]:
4-(4-allyloxy-3-methyl-benzoyl)-5-(4-butoxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCC=C
InChi [?]:
InChI=1/C29H36N2O5/c1-6-8-18-35-23-12-9-21(10-13-23)26-25(28(33)29(34)31(26)16-15-30(4)5)27(32)22-11-14-24(20(3)19-22)36-17-7-2/h7,9-14,19,26,33H,2,6,8,15-18H2,1,3-5H3
InChi Info:
AuxInfo=1/0/N:1,36,32,21,22,2,35,3,8,10,27,7,11,28,19,18,34,4,31,30,9,26,6,29,13,12,24,14,15,20,17,25,23,16,5,33/E:(4,5)(9,10)(12,13)/rA:36cCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s20;s14;s13;d24;s24;s26;d27;s28;d29;d26s30;s30;s29;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N2O5
All Atoms:72
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.3259
Area:802.446
Solvation:-6.73522
Coulombic:-64.8951
Bond Count [?]
All:38
Single:28
Double:10
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:492.607
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.07
LogP (Chemaxon):1.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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