Chemical ID: 7209545

CCCCOc1ccc(cc1)c2cc(c3cccc(c3n2)C)C(=O)[O-]
Chemical ID:
7209545
Name [?]:
2-(4-butoxyphenyl)-8-methyl-quinoline-4-carboxylate
SMILES [?]:
CCCCOc1ccc(cc1)c2cc(c3cccc(c3n2)C)C(=O)[O-]
InChi [?]:
InChI=1/C21H21NO3/c1-3-4-12-25-16-10-8-15(9-11-16)19-13-18(21(23)24)17-7-5-6-14(2)20(17)22-19/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,22,2,3,17,18,16,8,10,7,11,4,13,19,9,6,15,14,12,20,23,21,24,25,5/E:(8,9)(10,11)(23,24)/rA:25nCCCCOCCCCCCCCCCCCCCCNCCOO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s19;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20NO3-
All Atoms:45
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-28.0322
Area:561.386
Solvation:-42.0668
Coulombic:-17.7504
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:334.388
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.78
LogP (Chemaxon):5.16

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Descriptor Annotations

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