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Chemical ID: 4126282
Chemical ID:
4126282
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cc(ccc1O)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C24H19FN2O5/c1-32-19-11-16(6-9-18(19)28)21-20(22(29)15-4-7-17(25)8-5-15)23(30)24(31)27(21)13-14-3-2-10-26-12-14/h2-12,21,28,30H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,27,31,6,28,30,7,20,4,22,16,17,26,5,29,8,3,11,10,24,12,13,32,21,15,9,25,23,14,2/E:(4,5)(7,8)/rA:32cCOCCCCCCOCCCCONCCCCCNCOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.44706 |
Area: | 630.192 |
Solvation: | -8.30773 |
Coulombic: | -73.3251 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.33 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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