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Chemical ID: 5175132
Chemical ID:
5175132
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCOC)O
InChi [?]:
InChI=1/C22H24N2O5/c1-3-29-17-7-4-6-16(14-17)20(25)18-19(15-8-10-23-11-9-15)24(12-5-13-28-2)22(27)21(18)26/h4,6-11,14,19,26H,3,5,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,6,25,7,5,19,23,20,22,24,26,9,18,8,4,12,17,10,13,14,21,16,11,29,15,27,3/E:(8,9)(10,11)/rA:29cCCOCCCCCCCOCCCONCCCCNCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.70219 |
Area: | 642.6 |
Solvation: | -7.36282 |
Coulombic: | -61.0005 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.45 |
LogP (Chemaxon): | 0.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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