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Chemical ID: 7122823
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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