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Chemical ID: 4820626
Chemical ID:
4820626
Name [?]:
1-butyl-4-(4-chlorobenzoyl)-5-(4-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(13-6-10-16(23)11-7-13)17(20(26)21(24)27)19(25)14-4-8-15(22)9-5-14/h4-11,18,26H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,15,19,22,26,16,18,23,25,4,21,14,17,24,7,6,12,8,9,20,27,5,13,11,10/E:(4,5)(6,7)(8,9)(10,11)/rA:27cCCCCNCCCCOOCOCCCCCCClCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClFNO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1115 |
Area: | 585.219 |
Solvation: | -4.51896 |
Coulombic: | -48.5779 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.832 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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