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Chemical ID: 7122814
Chemical ID:
7122814
Name [?]:
2-(4-ethylphenyl)-6,8-dimethyl-quinoline-4-carboxylate
SMILES [?]:
CCc1ccc(cc1)c2cc(c3cc(cc(c3n2)C)C)C(=O)[O-]
InChi [?]:
InChI=1/C20H19NO2/c1-4-14-5-7-15(8-6-14)18-11-17(20(22)23)16-10-12(2)9-13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,20,19,2,4,8,5,7,15,13,10,14,16,3,6,12,11,9,17,21,18,22,23/E:(5,6)(7,8)(22,23)/rA:23nCCCCCCCCCCCCCCCCCNCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s16;s14;s11;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18NO2- |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.4683 |
Area: | 511.178 |
Solvation: | -41.2477 |
Coulombic: | -9.97876 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.85 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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