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835594-28-0 | Benzoic acid, 4-(4,5-dihydro-5-phenyl-3-isoxazolyl)-, methyl ester
CAS No: 835594-28-0 Catalog No: AG004ZMX MDL No:
Product Description
Catalog Number:
AG004ZMX
Chemical Name:
Benzoic acid, 4-(4,5-dihydro-5-phenyl-3-isoxazolyl)-, methyl ester
CAS Number:
835594-28-0
Molecular Formula:
C17H15NO3
Molecular Weight:
281.3059
IUPAC Name:
methyl 4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)benzoate
InChI:
InChI=1S/C17H15NO3/c1-20-17(19)14-9-7-12(8-10-14)15-11-16(21-18-15)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3
InChI Key:
IVOKCLFCSRGQDJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C1=NOC(C1)c1ccccc1
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.311g/mol
Monoisotopic Mass:
281.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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