Chemical ID: 5285938

c1cc(ccc1COc2ccc3c(c2)OC(=Cc4ccncc4)C3=O)Cl
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

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Descriptor Annotations

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