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Chemical ID: 5159196
Chemical ID:
5159196
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(cc3)OC
InChi [?]:
InChI=1/C22H23FN2O4/c1-24(2)12-13-25-19(14-6-10-17(29-3)11-7-14)18(21(27)22(25)28)20(26)15-4-8-16(23)9-5-15/h4-11,19,27H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,29,16,20,23,27,17,19,24,26,4,5,22,15,18,25,8,7,13,9,10,21,2,6,14,12,11,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29cCNCCCNCCCCOOCOCCCCCCFCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.35929 |
Area: | 597.602 |
Solvation: | -6.58076 |
Coulombic: | -58.5478 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.13 |
LogP (Chemaxon): | -0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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