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Chemical ID: 7015075
Chemical ID:
7015075
Name [?]:
3-hydroxy-4-(3-methoxybenzoyl)-1-(2-methoxyethyl)-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccccc3
InChi [?]:
InChI=1/C21H21NO5/c1-26-12-11-22-18(14-7-4-3-5-8-14)17(20(24)21(22)25)19(23)15-9-6-10-16(13-15)27-2/h3-10,13,18,24H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,16,23,27,15,17,4,3,19,22,14,18,7,6,12,8,9,5,13,11,10,2,20/E:(4,5)(7,8)/rA:27cCOCCNCCCCOOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s6;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO5 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.36687 |
Area: | 575.319 |
Solvation: | -6.0161 |
Coulombic: | -58.938 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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