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Chemical ID: 4352206
Chemical ID:
4352206
Name [?]:
4-benzoyl-1-butyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C23H25NO5/c1-4-5-13-24-20(16-11-12-17(28-2)18(14-16)29-3)19(22(26)23(24)27)21(25)15-9-7-6-8-10-15/h6-12,14,20,26H,4-5,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,2,3,17,16,18,15,19,21,22,4,25,14,20,23,24,7,6,12,8,9,5,13,11,10,28,26/E:(7,8)(9,10)/rA:29cCCCCNCCCCOOCOCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.16362 |
Area: | 611.491 |
Solvation: | -7.12364 |
Coulombic: | -57.9898 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 395.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.11 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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