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Chemical ID: 5714055
Chemical ID:
5714055
Name [?]:
5-(2-fluorophenyl)-4-(hydroxy-phenyl-methylene)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccccc3F
InChi [?]:
InChI=1/C21H20FNO4/c1-27-13-7-12-23-18(15-10-5-6-11-16(15)22)17(20(25)21(23)26)19(24)14-8-3-2-4-9-14/h2-6,8-11,18,24H,7,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,23,24,4,11,15,22,25,5,3,10,21,26,8,7,9,17,19,27,6,16,18,20,2/E:(3,4)(8,9)/rA:27cCOCCCNCCCCCCCCCOCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s9;s8;d17;s6s17;d19;s7;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FNO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.17739 |
Area: | 541.689 |
Solvation: | -5.36483 |
Coulombic: | -56.8589 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.88 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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