Chemical ID: 4179680

CCc1ccc(cc1)C2C3=C(CCCC3=O)NC(=C2C(=O)OCC)C
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

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Descriptor Annotations

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