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Chemical ID: 7047801
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
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Experimental Annotations
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Descriptor Annotations
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