Chemical ID: 7035400

C=CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)F
Chemical ID:
7035400
Name [?]:
5-(3-allyloxyphenyl)-1-benzyl-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C27H22FNO4/c1-2-15-33-22-10-6-9-20(16-22)24-23(25(30)19-11-13-21(28)14-12-19)26(31)27(32)29(24)17-18-7-4-3-5-8-18/h2-14,16,24,31H,1,15,17H2
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,7,19,23,8,6,28,32,29,31,3,10,17,18,27,9,30,5,12,11,25,13,14,33,16,26,24,15,4/E:(4,5)(7,8)(11,12)(13,14)/rA:33cCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCF/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H22FNO4
All Atoms:55
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:10.0099
Area:639.568
Solvation:-5.9793
Coulombic:-57.6097
Bond Count [?]
All:36
Single:23
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:443.466
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.6
LogP (Chemaxon):4.63

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Descriptor Annotations

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