Chemical ID: 3852314

CC1=C(C(C(=C(O1)N)C#N)c2cc3ccc(cc3nc2Cl)OC)C(=O)OCC=C
Chemical ID:
3852314
Name [?]:
allyl 6-amino-4-(2-chloro-7-methoxy-3-quinolyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(O1)N)C#N)c2cc3ccc(cc3nc2Cl)OC)C(=O)OCC=C
InChi [?]:
InChI=1/C21H18ClN3O4/c1-4-7-28-21(26)17-11(2)29-20(24)15(10-23)18(17)14-8-12-5-6-13(27-3)9-16(12)25-19(14)22/h4-6,8-9,18H,1,7,24H2,2-3H3
InChi Info:
AuxInfo=1/0/N:29,1,23,28,14,15,27,12,17,9,2,13,16,11,5,18,3,4,20,6,24,21,10,8,19,25,22,26,7/rA:29cCCCCCCONCNCCCCCCCCNCClOCCOOCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;t9;s4;s11;d12;s13;d14;s15;d16;s13s17;d18;d11s19;s20;s16;s22;s3;d24;s24;s26;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18ClN3O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.4361
Area:591.971
Solvation:-4.36321
Coulombic:-59.9956
Bond Count [?]
All:31
Single:21
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:411.838
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.37
LogP (Chemaxon):2.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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