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Chemical ID: 7085573
Chemical ID:
7085573
Name [?]:
5-(3-ethoxy-4-propoxy-phenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccncc3
InChi [?]:
InChI=1/C24H28N2O6/c1-4-13-32-18-7-6-17(15-19(18)31-5-2)21-20(22(27)16-8-10-25-11-9-16)23(28)24(29)26(21)12-14-30-3/h6-11,15,21,28H,4-5,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,23,2,12,7,6,28,32,29,31,20,3,21,9,27,8,5,10,15,14,25,16,17,30,19,26,24,18,22,11,4/E:(8,9)(10,11)/rA:32cCCCOCCCCCCOCCCCCCONCCOCOCOCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s16;s15;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O6 |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.56747 |
Area: | 682.697 |
Solvation: | -8.49996 |
Coulombic: | -68.5468 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.52 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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