Chemical ID: 3852313

Cc1cc2cc(c(nc2cc1C)Cl)C3C(=C(OC(=C3C(=O)OCC=C)C)N)C#N
Chemical ID:
3852313
Name [?]:
allyl 6-amino-4-(2-chloro-6,7-dimethyl-3-quinolyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILES [?]:
Cc1cc2cc(c(nc2cc1C)Cl)C3C(=C(OC(=C3C(=O)OCC=C)C)N)C#N
InChi [?]:
InChI=1/C22H20ClN3O3/c1-5-6-28-22(27)18-13(4)29-21(25)16(10-24)19(18)15-9-14-7-11(2)12(3)8-17(14)26-20(15)23/h5,7-9,19H,1,6,25H2,2-4H3
InChi Info:
AuxInfo=1/0/N:25,1,12,26,24,23,3,10,5,28,2,11,18,4,6,15,9,19,14,7,16,20,13,29,27,8,21,22,17/rA:29cCCCCCCCNCCCCClCCCOCCCOOCCCCNCN/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;s7;s6;s14;d15;s16;s17;s14d18;s19;d20;s20;s22;s23;d24;s18;s16;s15;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20ClN3O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.7439
Area:591.089
Solvation:-3.03332
Coulombic:-53.4912
Bond Count [?]
All:31
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:409.865
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.33
LogP (Chemaxon):3.57

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Descriptor Annotations

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