Chemical ID: 7047801

CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccccc3F)C2=O
Chemical ID:
7047801
Name [?]:
[2-[(2-fluorophenyl)methylene]-3-oxo-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILES [?]:
CC(C)(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccccc3F)C2=O
InChi [?]:
InChI=1/C20H17FO4/c1-20(2,3)19(23)24-13-8-9-14-16(11-13)25-17(18(14)22)10-12-6-4-5-7-15(12)21/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,20,18,21,9,10,16,13,17,8,11,22,12,15,24,5,2,23,25,6,7,14/E:(1,2,3)/rA:25nCCCCCOOCCCCCCOCCCCCCCCFCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s11s15;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17FO4
All Atoms:42
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.3843
Area:544.059
Solvation:-3.21714
Coulombic:-41.4755
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:340.345
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.32
LogP (Chemaxon):4.83

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