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330564-04-0 | 3,4-Dibromo-2-{[2-(3-chloro-phenyl)-benzooxazol-5-ylimino]-methyl}-6-methoxy-phenol
CAS No: 330564-04-0 Catalog No: AG01EUYT MDL No:
Product Description
Catalog Number:
AG01EUYT
Chemical Name:
3,4-Dibromo-2-{[2-(3-chloro-phenyl)-benzooxazol-5-ylimino]-methyl}-6-methoxy-phenol
CAS Number:
330564-04-0
Molecular Formula:
C21H13Br2ClN2O3
Molecular Weight:
536.6005
IUPAC Name:
3,4-dibromo-2-[[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
InChI:
InChI=1S/C21H13Br2ClN2O3/c1-28-18-9-15(22)19(23)14(20(18)27)10-25-13-5-6-17-16(8-13)26-21(29-17)11-3-2-4-12(24)7-11/h2-10,27H,1H3
InChI Key:
JNMAFKVXLBSHBO-UHFFFAOYSA-N
SMILES:
COc1cc(Br)c(c(c1O)/C=N/c1ccc2c(c1)nc(o2)c1cccc(c1)Cl)Br
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
535.896g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
536.604g/mol
Monoisotopic Mass:
533.898g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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