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Chemical ID: 6131438
Chemical ID:
6131438
Name [?]:
5-(4-fluorophenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN4CCOCC4)O
InChi [?]:
InChI=1/C25H25FN2O4/c26-20-9-7-19(8-10-20)23-22(21(29)11-6-18-4-2-1-3-5-18)24(30)25(31)28(23)13-12-27-14-16-32-17-15-27/h1-11,23,30H,12-17H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,7,18,22,19,21,8,25,24,27,31,28,30,4,17,20,9,11,16,12,13,23,26,15,10,32,14,29/E:(2,3)(4,5)(7,8)(9,10)(14,15)(16,17)/rA:32cCCCCCCCCCOCCCONCCCCCCCFCCNCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;s25;s26;s27;s28;s29;s26s30;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25FN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77464 |
Area: | 645.755 |
Solvation: | -7.36924 |
Coulombic: | -59.4359 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.08 |
LogP (Chemaxon): | 1.21 |
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.
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