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Chemical ID: 4863341
Chemical ID:
4863341
Name [?]:
5-(3-allyloxyphenyl)-4-benzoyl-1-(3-diethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)OCC=C
InChi [?]:
InChI=1/C27H32N2O4/c1-4-18-33-22-15-10-14-21(19-22)24-23(25(30)20-12-8-7-9-13-20)26(31)27(32)29(24)17-11-16-28(5-2)6-3/h4,7-10,12-15,19,24,31H,1,5-6,11,16-18H2,2-3H3
InChi Info:
AuxInfo=1/0/N:33,1,5,32,2,4,21,20,22,26,7,19,23,25,27,6,8,31,29,18,24,28,11,10,16,12,13,3,9,17,15,14,30/E:(2,3)(5,6)(8,9)(12,13)/rA:33cCCNCCCCCNCCCCOOCOCCCCCCCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;s28;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2547 |
Area: | 704.407 |
Solvation: | -5.35548 |
Coulombic: | -58.3838 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 448.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.79 |
LogP (Chemaxon): | 0.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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