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Chemical ID: 5269686
Chemical ID:
5269686
Name [?]:
6-[(2,4-dichlorophenyl)methoxy]-2-(4-pyridylmethylene)benzofuran-3-one
SMILES [?]:
c1cc2c(cc1OCc3ccc(cc3Cl)Cl)OC(=Cc4ccncc4)C2=O
InChi [?]:
InChI=1/C21H13Cl2NO3/c22-15-2-1-14(18(23)10-15)12-26-16-3-4-17-19(11-16)27-20(21(17)25)9-13-5-7-24-8-6-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:10,11,1,2,21,25,22,24,19,13,5,8,20,9,12,6,3,14,4,18,26,16,15,23,27,7,17/E:(5,6)(7,8)/rA:27nCCCCCCOCCCCCCCClClOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s4;s17;w18;s19;s20;d21;s22;d23;d20s24;s3s18;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl2NO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7971 |
Area: | 614.203 |
Solvation: | -3.55797 |
Coulombic: | -31.523 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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