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Chemical ID: 7205844
Chemical ID:
7205844
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CC[NH+]4CCOCC4)O)OCC=C
InChi [?]:
InChI=1/C27H29FN2O5/c1-3-14-35-19-8-9-20(18(2)17-19)25(31)23-24(21-6-4-5-7-22(21)28)30(27(33)26(23)32)11-10-29-12-15-34-16-13-29/h3-9,17,24,32H,1,10-16H2,2H3/p+1
InChi Info:
AuxInfo=1/1/N:35,1,34,18,19,17,20,5,6,24,23,26,30,33,27,29,3,2,4,7,16,21,10,15,8,11,12,22,25,14,9,31,13,28,32/E:(12,13)(15,16)/rA:35cCCCCCCCCOCCCONCCCCCCCFCCN+CCOCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s24;s25;s26;s27;s28;s25s29;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30FN2O5+ |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.2608 |
Area: | 669.145 |
Solvation: | -38.9895 |
Coulombic: | -29.6077 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 481.536 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.78 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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