Chemical ID: 5273975

COc1ccc2c(c1)OC(=Cc3c(cccc3Cl)F)C2=O
Chemical ID:
5273975
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methylene]-6-methoxy-benzofuran-3-one
SMILES [?]:
COc1ccc2c(c1)OC(=Cc3c(cccc3Cl)F)C2=O
InChi [?]:
InChI=1/C16H10ClFO3/c1-20-9-5-6-10-14(7-9)21-15(16(10)19)8-11-12(17)3-2-4-13(11)18/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,4,5,8,11,3,6,12,17,13,7,10,20,18,19,21,2,9/rA:21nCOCCCCCCOCCCCCCCCClFCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s13;s6s10;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H10ClFO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.61768
Area:471.051
Solvation:-4.1586
Coulombic:-28.7163
Bond Count [?]
All:23
Single:15
Double:8
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:304.7
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.33
LogP (Chemaxon):3.74

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Descriptor Annotations

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