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Chemical ID: 5287840
Chemical ID:
5287840
Name [?]:
[2-[(2-fluorophenyl)methylene]-3-oxo-benzofuran-6-yl] cyclopropanecarboxylate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)C4CC4)F
InChi [?]:
InChI=1/C19H13FO4/c20-15-4-2-1-3-12(15)9-17-18(21)14-8-7-13(10-16(14)24-17)23-19(22)11-5-6-11/h1-4,7-11H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,23,13,12,7,15,21,5,14,11,4,16,8,9,19,24,10,20,18,17/E:(5,6)/rA:24nCCCCCCCCCOCCCCCCOOCOCCCF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;d19;s19;s21;s21s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13FO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4397 |
Area: | 514.339 |
Solvation: | -3.41878 |
Coulombic: | -40.2385 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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