Chemical ID: 5288667

c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccncc4)C3=O
Chemical ID:
5288667
Name [?]:
6-[(3-chlorophenyl)methoxy]-2-(4-pyridylmethylene)benzofuran-3-one
SMILES [?]:
c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccncc4)C3=O
InChi [?]:
InChI=1/C21H14ClNO3/c22-16-3-1-2-15(10-16)13-25-17-4-5-18-19(12-17)26-20(21(18)24)11-14-6-8-23-9-7-14/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,12,20,24,21,23,4,18,15,8,19,3,5,10,13,14,17,25,7,22,26,9,16/E:(6,7)(8,9)/rA:26nCCCCCCClCOCCCCCCOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s13s17;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14ClNO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.5653
Area:583.272
Solvation:-4.01653
Coulombic:-31.0925
Bond Count [?]
All:29
Single:18
Double:11
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:363.793
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.63
LogP (Chemaxon):4.06

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