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Chemical ID: 7023507
Chemical ID:
7023507
Name [?]:
4-(4-allyloxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(c(c3)C)OCC=C
InChi [?]:
InChI=1/C30H38N2O5/c1-6-18-36-24-13-10-22(11-14-24)27-26(29(34)30(35)32(27)17-16-31(8-3)9-4)28(33)23-12-15-25(21(5)20-23)37-19-7-2/h7,10-15,20,27,34H,2,6,8-9,16-19H2,1,3-5H3
InChi Info:
AuxInfo=1/0/N:1,37,21,23,33,2,36,20,22,7,9,28,6,10,29,18,17,3,35,32,31,8,27,5,30,12,11,25,13,14,19,16,26,24,15,4,34/E:(3,4)(8,9)(10,11)(13,14)/rA:37cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H38N2O5 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6919 |
Area: | 821.151 |
Solvation: | -6.83684 |
Coulombic: | -64.7562 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 506.633 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.35 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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