Chemical ID: 5694998

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)F)[O-])OCC(C)C
Chemical ID:
5694998
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(4-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)F)[O-])OCC(C)C
InChi [?]:
InChI=1/C27H33FN2O4/c1-17(2)16-34-21-11-12-22(18(3)15-21)25(31)23-24(19-7-9-20(28)10-8-19)30(27(33)26(23)32)14-6-13-29(4)5/h7-12,15,17,24,31H,6,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/1/N:33,34,1,20,21,17,23,27,24,26,5,6,18,16,3,31,32,2,22,25,4,7,9,10,8,14,12,28,19,11,29,15,13,30/E:(1,2)(4,5)(7,8)(9,10)/rA:34cCCCCCCCCCCNCOCOCCCN+CCCCCCCCFO-OCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s25;s8;s4;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33FN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-41.1045
Area:684.262
Solvation:-58.2111
Coulombic:-13.9948
Bond Count [?]
All:36
Single:27
Double:9
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:468.56
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.36
LogP (Chemaxon):0.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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