Chemical ID: 7122823

Cc1cc(c2c(c1)c(cc(n2)c3cccc(c3)OC(C)C)C(=O)[O-])C
Chemical ID:
7122823
Name [?]:
2-(3-isopropoxyphenyl)-6,8-dimethyl-quinoline-4-carboxylate
SMILES [?]:
Cc1cc(c2c(c1)c(cc(n2)c3cccc(c3)OC(C)C)C(=O)[O-])C
InChi [?]:
InChI=1/C21H21NO3/c1-12(2)25-16-7-5-6-15(10-16)19-11-18(21(23)24)17-9-13(3)8-14(4)20(17)22-19/h5-12H,1-4H3,(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:20,21,1,25,14,13,15,3,7,17,9,19,2,4,12,16,6,8,10,5,22,11,23,24,18/E:(1,2)(23,24)/rA:25nCCCCCCCCCCNCCCCCCOCCCCOO-C/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;d13;s14;d15;d12s16;s16;s18;s19;s19;s8;d22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20NO3-
All Atoms:45
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-28.3267
Area:546.947
Solvation:-42.0004
Coulombic:-17.0946
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:334.388
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.75
LogP (Chemaxon):5.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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