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Chemical ID: 5285938
Chemical ID:
5285938
Name [?]:
6-[(4-chlorophenyl)methoxy]-2-(4-pyridylmethylene)benzofuran-3-one
SMILES [?]:
c1cc(ccc1COc2ccc3c(c2)OC(=Cc4ccncc4)C3=O)Cl
InChi [?]:
InChI=1/C21H14ClNO3/c22-16-3-1-15(2-4-16)13-25-17-5-6-18-19(12-17)26-20(21(18)24)11-14-7-9-23-10-8-14/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,11,19,23,20,22,17,14,7,18,6,3,9,12,13,16,24,26,21,25,8,15/E:(1,2)(3,4)(7,8)(9,10)/rA:26nCCCCCCCOCCCCCCOCCCCCNCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s12s16;d24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5771 |
Area: | 583.541 |
Solvation: | -4.01138 |
Coulombic: | -31.0913 |
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
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Experimental Annotations
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Descriptor Annotations
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