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Chemical ID: 7047791
Chemical ID:
7047791
Name [?]:
[2-[(2-fluorophenyl)methylene]-3-oxo-benzofuran-6-yl] 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccccc3F)C2=O
InChi [?]:
InChI=1/C19H15FO4/c1-11(2)19(22)23-13-7-8-14-16(10-13)24-17(18(14)21)9-12-5-3-4-6-15(12)20/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,18,19,17,20,8,9,15,12,2,16,7,10,21,11,14,23,4,22,24,5,6,13/E:(1,2)/rA:24nCCCCOOCCCCCCOCCCCCCCCFCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s10s14;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15FO4 |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92402 |
Area: | 529.202 |
Solvation: | -3.30604 |
Coulombic: | -40.7908 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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