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Chemical ID: 4859835
Chemical ID:
4859835
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H34N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h8-14,18,24,31H,5-7,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,23,33,2,20,22,7,8,6,29,31,28,32,18,17,3,10,30,27,9,5,12,11,25,13,14,19,16,26,24,15,4/E:(2,3)(6,7)(11,12)(13,14)/rA:33cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4092 |
Area: | 737.701 |
Solvation: | -5.03327 |
Coulombic: | -57.1601 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.03 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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