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Chemical ID: 7184253
Chemical ID:
7184253
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(4-isobutoxy-2-methyl-benzoyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1C(=O)C2C(N(C(=O)C2=O)CCCOC)c3ccc(c(c3)OC)OC)OCC(C)C
InChi [?]:
InChI=1/C28H35NO7/c1-17(2)16-36-20-9-10-21(18(3)14-20)26(30)24-25(19-8-11-22(34-5)23(15-19)35-6)29(12-7-13-33-4)28(32)27(24)31/h8-11,14-15,17,24-25H,7,12-13,16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:35,36,1,21,31,29,18,23,5,6,24,17,19,3,27,33,34,2,22,4,7,25,26,10,11,8,15,13,12,9,16,14,20,30,28,32/E:(1,2)/rA:36cCCCCCCCCOCCNCOCOCCCOCCCCCCCOCOCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;s19;s20;s11;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s4;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35NO7 |
All Atoms: | 71 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.35406 |
Area: | 781.53 |
Solvation: | -10.1842 |
Coulombic: | -62.4422 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 497.58 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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