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Chemical ID: 4190457
Chemical ID:
4190457
Name [?]:
4-benzoyl-5-(2-fluorophenyl)-3-hydroxy-1-(3-hydroxypropyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3F)CCCO)O
InChi [?]:
InChI=1/C20H18FNO4/c21-15-10-5-4-9-14(15)17-16(18(24)13-7-2-1-3-8-13)19(25)20(26)22(17)11-6-12-23/h1-5,7-10,17,23,25H,6,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,18,23,3,5,16,19,22,24,4,15,20,9,14,7,10,11,21,13,25,8,26,12/E:(2,3)(7,8)/rA:26cCCCCCCCOCCCONCCCCCCCFCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s20;s13;s22;s23;s24;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18FNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.44146 |
Area: | 552.081 |
Solvation: | -5.36057 |
Coulombic: | -64.6501 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.36 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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