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Chemical ID: 7022701
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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