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Chemical ID: 4179680
Chemical ID:
4179680
Name [?]:
ethyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES [?]:
CCc1ccc(cc1)C2C3=C(CCCC3=O)NC(=C2C(=O)OCC)C
InChi [?]:
InChI=1/C21H25NO3/c1-4-14-9-11-15(12-10-14)19-18(21(24)25-5-2)13(3)22-16-7-6-8-17(23)20(16)19/h9-12,19,22H,4-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,23,13,12,14,4,8,5,7,18,3,6,11,15,19,9,10,20,17,16,21,22/E:(9,10)(11,12)/rA:25cCCCCCCCCCCCCCCCONCCCOOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;s13;s10s14;d15;s11;s17;s9d18;s19;d20;s20;s22;s23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.69795 |
Area: | 502.289 |
Solvation: | -2.85928 |
Coulombic: | -38.1031 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.52 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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