Chemical ID: 5284213

COC(=O)c1ccc(cc1)COc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
Chemical ID:
5284213
Name [?]:
methyl 4-[[2-[(3-bromophenyl)methylene]-3-oxo-benzofuran-6-yl]oxymethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)COc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
InChi [?]:
InChI=1/C24H17BrO5/c1-28-24(27)17-7-5-15(6-8-17)14-29-19-9-10-20-21(13-19)30-22(23(20)26)12-16-3-2-4-18(25)11-16/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,7,9,6,10,14,15,27,21,18,11,8,22,5,26,13,16,17,20,29,3,28,30,4,2,12,19/E:(5,6)(7,8)/rA:30nCOCOCCCCCCCOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s16s20;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H17BrO5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.1233
Area:657.006
Solvation:-4.30185
Coulombic:-47.0758
Bond Count [?]
All:33
Single:21
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:465.293
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.99
LogP (Chemaxon):5.19

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