Chemical ID: 4348995

CCCCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)O
Chemical ID:
4348995
Name [?]:
2-(4-butoxyphenyl)quinoline-4-carboxylic acid
SMILES [?]:
CCCCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)O
InChi [?]:
InChI=1/C20H19NO3/c1-2-3-12-24-15-10-8-14(9-11-15)19-13-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-11,13H,2-3,12H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,17,18,16,19,8,10,7,11,4,13,9,6,15,14,20,12,22,21,23,24,5/E:(8,9)(10,11)(22,23)/rA:24nCCCCOCCCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19NO3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.5422
Area:545.795
Solvation:-3.10273
Coulombic:-42.7567
Bond Count [?]
All:26
Single:17
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:321.37
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.03
LogP (Chemaxon):4.69

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Experimental Annotations

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Descriptor Annotations

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