Chemical ID: 5283570

COc1ccc(cc1OC)C(=O)Oc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
Chemical ID:
5283570
Name [?]:
[2-[(3-bromophenyl)methylene]-3-oxo-benzofuran-6-yl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc3c(c2)OC(=Cc4cccc(c4)Br)C3=O
InChi [?]:
InChI=1/C24H17BrO6/c1-28-19-9-6-15(12-21(19)29-2)24(27)30-17-7-8-18-20(13-17)31-22(23(18)26)11-14-4-3-5-16(25)10-14/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,25,24,26,5,15,16,4,28,22,7,19,23,6,27,14,17,3,18,8,21,30,11,29,31,12,2,9,13,20/rA:31nCOCCCCCCOCCOOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s27;s17s21;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H17BrO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.5856
Area:665.04
Solvation:-6.04039
Coulombic:-51.9999
Bond Count [?]
All:34
Single:22
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:481.292
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.49
LogP (Chemaxon):4.85

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Descriptor Annotations

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