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833462-38-7 | Isoxazole, 5-(1E)-1,3-butadienyl-3-(4-methoxyphenyl)-
CAS No: 833462-38-7 Catalog No: AG004W8D MDL No:
Product Description
Catalog Number:
AG004W8D
Chemical Name:
Isoxazole, 5-(1E)-1,3-butadienyl-3-(4-methoxyphenyl)-
CAS Number:
833462-38-7
Molecular Formula:
C14H13NO2
Molecular Weight:
227.2585
IUPAC Name:
5-buta-1,3-dienyl-3-(4-methoxyphenyl)-1,2-oxazole
InChI:
InChI=1S/C14H13NO2/c1-3-4-5-13-10-14(15-17-13)11-6-8-12(16-2)9-7-11/h3-10H,1H2,2H3
InChI Key:
UYAWPGXCVMRPJA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1noc(c1)/C=C/C=C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.095g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.263g/mol
Monoisotopic Mass:
227.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
35.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.5
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