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Chemical ID: 6417393
Chemical ID:
6417393
Name [?]:
4-benzoyl-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CC(CN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccccc3F)O
InChi [?]:
InChI=1/C20H18FNO4/c1-12(23)11-22-17(14-9-5-6-10-15(14)21)16(19(25)20(22)26)18(24)13-7-3-2-4-8-13/h2-10,12,17,23,25H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,21,22,14,18,20,23,3,2,13,19,24,6,5,11,7,8,25,4,26,12,10,9/E:(3,4)(7,8)/rA:26cCCCNCCCCOOCOCCCCCCCCCCCCFO/rB:s1;s2;s3;s4;s5;d6;s4s7;d8;s7;s6;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;d20;s21;d22;d19s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18FNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.72111 |
Area: | 522.917 |
Solvation: | -6.35181 |
Coulombic: | -63.0769 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.36 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.11 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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