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Chemical ID: 4856484
Chemical ID:
4856484
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(3-propoxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C26H23FN2O4/c1-2-13-33-21-7-3-6-19(14-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)16-17-5-4-12-28-15-17/h3-12,14-15,23,31H,2,13,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,20,19,8,6,28,32,29,31,21,3,10,23,17,18,27,9,30,5,12,11,25,13,14,33,22,16,26,24,15,4/E:(8,9)(10,11)/rA:33cCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23FN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4294 |
Area: | 677.741 |
Solvation: | -6.51414 |
Coulombic: | -59.2477 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.51 |
LogP (Chemaxon): | 2.77 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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