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89649-95-6 | 1-Benzoxepin-5(2H)-one, 4-[(benzoyloxy)methylene]-3,4-dihydro-
CAS No: 89649-95-6 Catalog No: AG003VNR MDL No:
Product Description
Catalog Number:
AG003VNR
Chemical Name:
1-Benzoxepin-5(2H)-one, 4-[(benzoyloxy)methylene]-3,4-dihydro-
CAS Number:
89649-95-6
Molecular Formula:
C18H14O4
Molecular Weight:
294.3014
IUPAC Name:
(5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl benzoate
InChI:
InChI=1S/C18H14O4/c19-17-14(10-11-21-16-9-5-4-8-15(16)17)12-22-18(20)13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChI Key:
ANCCUIYERWDLQL-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OC=C1CCOc2c(C1=O)cccc2
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.089g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.306g/mol
Monoisotopic Mass:
294.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.4
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