Chemical ID: 4517092

CCC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3ccc(cc3OC)OC)C(=O)OCC
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

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Descriptor Annotations

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