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Chemical ID: 4133752
Chemical ID:
4133752
Name [?]:
4-(4-allyloxybenzoyl)-5-(3-fluorophenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccc(c3)F
InChi [?]:
InChI=1/C23H22FNO5/c1-3-12-30-18-9-7-15(8-10-18)21(26)19-20(16-5-4-6-17(24)14-16)25(11-13-29-2)23(28)22(19)27/h3-10,14,20,27H,1,11-13H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,26,25,27,15,19,16,18,4,21,3,29,14,24,28,17,7,6,12,8,9,30,5,13,11,10,2,20/E:(7,8)(9,10)/rA:30cCOCCNCCCCOOCOCCCCCCOCCCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s6;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22FNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67901 |
Area: | 608.329 |
Solvation: | -6.52921 |
Coulombic: | -63.2635 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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