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Chemical ID: 6431838
Chemical ID:
6431838
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-5-(3-methoxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OC)Cc4ccncc4)O
InChi [?]:
InChI=1/C26H24N2O5/c1-3-33-21-9-5-7-19(15-21)24(29)22-23(18-6-4-8-20(14-18)32-2)28(26(31)25(22)30)16-17-10-12-27-13-11-17/h4-15,23,30H,3,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,20,6,19,7,21,5,28,32,29,31,23,9,26,27,18,8,22,4,12,17,10,13,14,30,16,11,33,15,24,3/E:(10,11)(12,13)/rA:33cCCOCCCCCCCOCCCONCCCCCCCOCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s16;s26;s27;d28;s29;d30;d27s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.80419 |
Area: | 678.742 |
Solvation: | -7.16435 |
Coulombic: | -61.8039 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.91 |
LogP (Chemaxon): | 1.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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