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Chemical ID: 6208032
Chemical ID:
6208032
Name [?]:
1-benzyl-5-(4-dimethylaminophenyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C26H23FN2O3/c1-28(2)21-14-10-18(11-15-21)23-22(24(30)19-8-12-20(27)13-9-19)25(31)26(32)29(23)16-17-6-4-3-5-7-17/h3-15,23,31H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,19,21,18,22,27,31,6,8,28,30,5,9,16,17,7,26,29,4,11,10,24,12,13,32,2,15,25,23,14/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32cCNCCCCCCCCCCCONCCCCCCCOCOCCCCCCF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;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: | C26H23FN2O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9248 |
Area: | 649.791 |
Solvation: | -5.31992 |
Coulombic: | -54.7472 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.28 |
LogP (Chemaxon): | 3.92 |
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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