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Chemical ID: 5281824
Chemical ID:
5281824
Name [?]:
methyl 4-[[6-[(2-fluorophenyl)methoxy]-3-oxo-benzofuran-2-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4F
InChi [?]:
InChI=1/C24H17FO5/c1-28-24(27)16-8-6-15(7-9-16)12-22-23(26)19-11-10-18(13-21(19)30-22)29-14-17-4-2-3-5-20(17)25/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,27,25,28,7,9,6,10,17,16,11,19,23,8,5,24,18,15,29,20,12,13,3,30,14,4,2,22,21/E:(6,7)(8,9)/rA:30nCOCOCCCCCCCCCOCCCCCCOOCCCCCCCF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17FO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0557 |
Area: | 625.203 |
Solvation: | -4.57434 |
Coulombic: | -50.9704 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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