Chemical ID: 4808383

CCN1C(=O)C(=Cc2cn(nc2c3cc(c4c(c3)CC(O4)C)C)c5ccccc5)C(=C(C1=O)C#N)C
Chemical ID:
4808383
Name [?]:
5-[[3-(2,7-dimethyl-2,3-dihydrobenzofuran-5-yl)-1-phenyl-pyrazol-4-yl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CCN1C(=O)C(=Cc2cn(nc2c3cc(c4c(c3)CC(O4)C)C)c5ccccc5)C(=C(C1=O)C#N)C
InChi [?]:
InChI=1/C29H26N4O3/c1-5-32-28(34)24(19(4)25(15-30)29(32)35)14-22-16-33(23-9-7-6-8-10-23)31-26(22)20-11-17(2)27-21(13-20)12-18(3)36-27/h6-11,13-14,16,18H,5,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,22,36,2,27,26,28,25,29,14,19,18,7,34,9,15,20,30,13,17,8,24,6,31,12,16,4,32,35,11,3,10,5,33,21/E:(7,8)(9,10)/rA:36cCCNCOCCCCNNCCCCCCCCCOCCCCCCCCCCCOCNC/rB:s1;s2;s3;d4;s4;w6;s7;d8;s9;s10;s8d11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s20;s15;s10;s24;d25;s26;d27;d24s28;s6;d30;s3s31;d32;s31;t34;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H26N4O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.6346
Area:719.539
Solvation:-5.35386
Coulombic:-42.03
Bond Count [?]
All:40
Single:27
Double:12
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:478.542
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.38
LogP (Chemaxon):4.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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