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Chemical ID: 5288667
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
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Experimental Annotations
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Descriptor Annotations
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