Chemical ID: 4352916

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccccc3F
Chemical ID:
4352916
Name [?]:
1-butyl-4-(4-chlorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccccc3F
InChi [?]:
InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(15-6-4-5-7-16(15)23)17(20(26)21(24)27)19(25)13-8-10-14(22)11-9-13/h4-11,18,26H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,23,24,22,25,15,19,16,18,4,14,17,21,26,7,6,12,8,9,20,27,5,13,11,10/E:(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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClFNO3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.93355
Area:577.293
Solvation:-4.49877
Coulombic:-48.5175
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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