Chemical ID: 5268497

c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4ccncc4)C3=O
Chemical ID:
5268497
Name [?]:
[3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4ccncc4)C3=O
InChi [?]:
InChI=1/C21H13NO4/c23-20-17-7-6-16(25-21(24)15-4-2-1-3-5-15)13-18(17)26-19(20)12-14-8-10-22-11-9-14/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,12,20,24,21,23,18,15,19,4,10,13,14,17,25,7,22,26,8,9,16/E:(2,3)(4,5)(8,9)(10,11)/rA:26nCCCCCCCOOCCCCCCOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s13s17;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H13NO4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.8058
Area:561.795
Solvation:-3.23902
Coulombic:-43.0159
Bond Count [?]
All:29
Single:17
Double:12
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:343.332
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.88
LogP (Chemaxon):3.25

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue