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Chemical ID: 4517092
Chemical ID:
4517092
Name [?]:
ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CCC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3ccc(cc3OC)OC)C(=O)OCC
InChi [?]:
InChI=1/C24H31NO5/c1-7-16-22(23(27)30-8-2)20(15-10-9-14(28-5)11-19(15)29-6)21-17(25-16)12-24(3,4)13-18(21)26/h9-11,20,25H,7-8,12-13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,30,14,15,25,23,2,29,18,17,20,9,11,19,16,3,7,12,21,5,6,4,26,10,8,13,27,24,22,28/E:(3,4)/rA:30cCCCCCCCNCCCCOCCCCCCCCOCOCCOOCC/rB:s1;s2;d3;s4;s5;d6;s3s7;s7;s9;s10;s6s11;d12;s10;s10;s5;s16;d17;s18;d19;d16s20;s21;s22;s19;s24;s4;d26;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79737 |
Area: | 603.459 |
Solvation: | -5.2891 |
Coulombic: | -52.0939 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.81 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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