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Chemical ID: 4352482
Chemical ID:
4352482
Name [?]:
1-allyl-4-benzoyl-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
C=CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccccc3F
InChi [?]:
InChI=1/C20H16FNO3/c1-2-12-22-17(14-10-6-7-11-15(14)21)16(19(24)20(22)25)18(23)13-8-4-3-5-9-13/h2-11,17,24H,1,12H2
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,21,22,14,18,20,23,3,13,19,24,6,5,11,7,8,25,4,12,10,9/E:(4,5)(8,9)/rA:25cCCCNCCCCOOCOCCCCCCCCCCCCF/rB:d1;s2;s3;s4;s5;d6;s4s7;d8;s7;s6;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16FNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.69174 |
Area: | 504.69 |
Solvation: | -3.9255 |
Coulombic: | -50.2009 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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