Chemical ID: 4820626

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)F
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

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Descriptor Annotations

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