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Chemical ID: 4622473
Chemical ID:
4622473
Name [?]:
3-(4-ethoxyphenyl)-2-ethyl-2-methyl-1,3-dihydroquinolin-4-one
SMILES [?]:
CCC1(C(C(=O)c2ccccc2N1)c3ccc(cc3)OCC)C
InChi [?]:
InChI=1/C20H23NO2/c1-4-20(3)18(14-10-12-15(13-11-14)23-5-2)19(22)16-8-6-7-9-17(16)21-20/h6-13,18,21H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,21,9,10,8,11,15,19,16,18,14,17,7,12,4,5,3,13,6,20/E:(10,11)(12,13)/rA:23cCCCCCOCCCCCCNCCCCCCOCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s3s12;s4;s14;d15;s16;d17;d14s18;s17;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.3794 |
Area: | 501.126 |
Solvation: | -3.14875 |
Coulombic: | -29.7953 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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