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Chemical ID: 4659600
Chemical ID:
4659600
Name [?]:
1-butyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-methylbenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H27NO5/c1-5-6-13-25-21(17-11-12-18(29-3)19(14-17)30-4)20(23(27)24(25)28)22(26)16-9-7-15(2)8-10-16/h7-12,14,21,27H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,30,28,2,3,16,18,15,19,22,23,4,26,17,14,21,24,25,7,6,12,8,9,5,13,11,10,29,27/E:(7,8)(9,10)/rA:30cCCCCNCCCCOOCOCCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77605 |
Area: | 636.941 |
Solvation: | -7.14748 |
Coulombic: | -57.7498 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 409.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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