Chemical ID: 5281824

COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4F
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

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