Chemical ID: 6597642

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccccc3F
Chemical ID:
6597642
Name [?]:
4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccccc3F
InChi [?]:
InChI=1/C21H19F2NO4/c1-28-12-4-11-24-18(15-5-2-3-6-16(15)23)17(20(26)21(24)27)19(25)13-7-9-14(22)10-8-13/h2-3,5-10,18,26H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,4,23,26,16,20,17,19,5,3,15,18,22,27,8,7,13,9,10,21,28,6,14,12,11,2/E:(7,8)(9,10)/rA:28cCOCCCNCCCCOOCOCCCCCCFCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19F2NO4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:7.02074
Area:572.1
Solvation:-7.28175
Coulombic:-57.6401
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:387.377
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.69
LogP (Chemaxon):2.39

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Descriptor Annotations

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