Chemical ID: 5268991

c1cc(c(c(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccc(cc4)F)C3=O)Cl
Chemical ID:
5268991
Name [?]:
6-[(2,6-dichlorophenyl)methoxy]-2-[(4-fluorophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(c(c(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccc(cc4)F)C3=O)Cl
InChi [?]:
InChI=1/C22H13Cl2FO3/c23-18-2-1-3-19(24)17(18)12-27-15-8-9-16-20(11-15)28-21(22(16)26)10-13-4-6-14(25)7-5-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,20,24,21,23,11,12,18,15,8,19,22,10,13,4,3,5,14,17,26,28,7,25,27,9,16/E:(2,3)(4,5)(6,7)(18,19)(23,24)/rA:28nCCCCCCClCOCCCCCCOCCCCCCCCFCOCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;d26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H13Cl2FO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.1587
Area:608.232
Solvation:-4.04706
Coulombic:-31.6225
Bond Count [?]
All:31
Single:20
Double:11
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:415.241
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.66
LogP (Chemaxon):6.03

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Descriptor Annotations

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