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Chemical ID: 7204699
Chemical ID:
7204699
Name [?]:
diethyl-[2-[2-(4-fluorophenyl)-4-hydroxy-3-(3-methyl-4-propoxy-benzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl]ammonium
SMILES [?]:
CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CC[NH+](CC)CC)O
InChi [?]:
InChI=1/C27H33FN2O4/c1-5-16-34-22-13-10-20(17-18(22)4)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-14-29(6-2)7-3/h8-13,17,24,32H,5-7,14-16H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,33,11,2,30,32,21,25,7,22,24,6,28,27,3,9,10,20,8,23,5,14,19,12,15,16,26,29,18,13,34,17,4/E:(2,3)(6,7)(8,9)(11,12)/rA:34cCCCOCCCCCCCCOCCCONCCCCCCCFCCN+CCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s29;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34FN2O4+ |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.363 |
Area: | 707.713 |
Solvation: | -37.0558 |
Coulombic: | -22.6606 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 469.568 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.98 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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