Chemical ID: 7048412

c1cc(c(c(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccc(cc4)F)C3=O)F
Chemical ID:
7048412
Name [?]:
6-[(2-chloro-6-fluoro-phenyl)methoxy]-2-[(4-fluorophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(c(c(c1)Cl)COc2ccc3c(c2)OC(=Cc4ccc(cc4)F)C3=O)F
InChi [?]:
InChI=1/C22H13ClF2O3/c23-18-2-1-3-19(25)17(18)12-27-15-8-9-16-20(11-15)28-21(22(16)26)10-13-4-6-14(24)7-5-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,6,2,20,24,21,23,11,12,18,15,8,19,22,10,13,4,5,3,14,17,26,7,25,28,27,9,16/E:(4,5)(6,7)/rA:28nCCCCCCClCOCCCCCCOCCCCCCCCFCOF/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:C22H13ClF2O3
All Atoms:41
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.83455
Area:587.794
Solvation:-4.86031
Coulombic:-34.4675
Bond Count [?]
All:31
Single:20
Double:11
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:398.786
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.2
LogP (Chemaxon):5.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue