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Chemical ID: 5843499
Chemical ID:
5843499
Name [?]:
1-allyl-4-methyl-2,6-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=Cc2ccc(o2)c3cccc(c3)C(F)(F)F)CC=C)C#N
InChi [?]:
InChI=1/C22H15F3N2O3/c1-3-9-27-20(28)17(13(2)18(12-26)21(27)29)11-16-7-8-19(30-16)14-5-4-6-15(10-14)22(23,24)25/h3-8,10-11H,1,9H2,2H3
InChi Info:
AuxInfo=1/0/N:28,1,27,18,17,19,12,13,26,21,10,29,2,16,20,11,9,3,14,7,4,22,23,24,25,30,6,8,5,15/E:(23,24,25)/rA:30nCCCCONCOCCCCCCOCCCCCCCFFFCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s6;s26;d27;s3;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15F3N2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7125 |
Area: | 600.217 |
Solvation: | -4.29289 |
Coulombic: | -57.6232 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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