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Chemical ID: 7035400
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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