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Chemical ID: 7206998
Chemical ID:
7206998
Name [?]:
2-[3-[(4-allyloxy-2-methyl-phenyl)-hydroxy-methylene]-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-1-yl]ethyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2C)OCC=C)O)C(=O)C1=O)c3ccccc3F
InChi [?]:
InChI=1/C27H31FN2O4/c1-5-16-34-19-12-13-20(18(4)17-19)25(31)23-24(21-10-8-9-11-22(21)28)30(27(33)26(23)32)15-14-29(6-2)7-3/h5,8-13,17,24,31H,1,6-7,14-16H2,2-4H3/p+1
InChi Info:
AuxInfo=1/1/N:22,1,5,18,21,2,4,30,31,29,32,14,13,6,7,20,16,17,15,12,28,33,10,9,11,24,26,34,3,8,23,25,27,19/E:(2,3)(6,7)/rA:34cCCN+CCCCNCCCCCCCCCCOCCCOCOCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;s20;d21;s11;s10;d24;s8s24;d26;s9;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32FN2O4+ |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.1574 |
Area: | 672.725 |
Solvation: | -35.9755 |
Coulombic: | -25.31 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.552 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.38 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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