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Chemical ID: 7189753
Chemical ID:
7189753
Name [?]:
4-(4-methoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5-(4-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2C(N(C(=O)C2=O)CCCOC)c3ccncc3
InChi [?]:
InChI=1/C22H24N2O5/c1-14-13-16(5-6-17(14)29-3)20(25)18-19(15-7-9-23-10-8-15)24(11-4-12-28-2)22(27)21(18)26/h5-10,13,18-19H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,9,20,5,6,25,29,26,28,19,21,3,2,24,4,7,12,13,10,17,15,27,14,11,18,16,22,8/E:(7,8)(9,10)/rA:29cCCCCCCCOCCOCCNCOCOCCCOCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s13;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O5 |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.84472 |
Area: | 607.924 |
Solvation: | -8.35338 |
Coulombic: | -50.88 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.436 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.06 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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