Chemical ID: 6770155

COc1ccc(cc1C2=NC(=Cc3ccc(c(c3OC)OC)OC)C(=O)O2)Br
Chemical ID:
6770155
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-[(2,3,4-trimethoxyphenyl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(cc1C2=NC(=Cc3ccc(c(c3OC)OC)OC)C(=O)O2)Br
InChi [?]:
InChI=1/C20H18BrNO6/c1-24-15-8-6-12(21)10-13(15)19-22-14(20(23)28-19)9-11-5-7-16(25-2)18(27-4)17(11)26-3/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,20,22,14,5,15,4,12,7,13,6,8,11,3,16,18,17,9,25,28,10,26,2,23,19,21,27/rA:28nCOCCCCCCCNCCCCCCCCOCOCOCCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;s17;s21;s16;s23;s11;d25;s9s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrNO6
All Atoms:46
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.57345
Area:601.129
Solvation:-6.45477
Coulombic:-56.5065
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:448.264
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.83
LogP (Chemaxon):3.44

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Descriptor Annotations

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