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Chemical ID: 4855300
Chemical ID:
4855300
Name [?]:
5-(3-allyloxyphenyl)-4-(4-chlorobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCC=C
InChi [?]:
InChI=1/C25H27ClN2O4/c1-4-15-32-20-8-5-7-18(16-20)22-21(23(29)17-9-11-19(26)12-10-17)24(30)25(31)28(22)14-6-13-27(2)3/h4-5,7-12,16,22,30H,1,6,13-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:32,1,3,31,25,5,24,26,17,21,18,20,4,6,30,28,16,23,19,27,9,8,14,10,11,22,2,7,15,13,12,29/E:(2,3)(9,10)(11,12)/rA:32cCNCCCCNCCCCOOCOCCCCCCClCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27ClN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9916 |
Area: | 698.878 |
Solvation: | -5.48038 |
Coulombic: | -57.901 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.946 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.56 |
LogP (Chemaxon): | 0.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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