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Chemical ID: 4864079
Chemical ID:
4864079
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C26H29FN2O5/c1-2-14-34-21-5-3-4-19(17-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)11-10-28-12-15-33-16-13-28/h3-9,17,23,31H,2,10-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,6,29,33,30,32,18,17,20,24,3,21,23,10,28,9,31,5,12,11,26,13,14,34,19,16,27,25,15,22,4/E:(6,7)(8,9)(12,13)(15,16)/rA:34cCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s19s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29FN2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.341 |
Area: | 715.762 |
Solvation: | -7.55305 |
Coulombic: | -67.3027 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.51 |
LogP (Chemaxon): | 1.02 |
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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