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173469-71-1 | 4H-1-Benzopyran-6-acetic acid, α-ethyl-3-methyl-4-oxo-2-phenyl-, methyl ester
CAS No: 173469-71-1 Catalog No: AG001YXY MDL No:
Product Description
Catalog Number:
AG001YXY
Chemical Name:
4H-1-Benzopyran-6-acetic acid, α-ethyl-3-methyl-4-oxo-2-phenyl-, methyl ester
CAS Number:
173469-71-1
Molecular Formula:
C21H20O4
Molecular Weight:
336.3811
IUPAC Name:
methyl 2-(3-methyl-4-oxo-2-phenylchromen-6-yl)butanoate
InChI:
InChI=1S/C21H20O4/c1-4-16(21(23)24-3)15-10-11-18-17(12-15)19(22)13(2)20(25-18)14-8-6-5-7-9-14/h5-12,16H,4H2,1-3H3
InChI Key:
FAOFIKNIMHCGOQ-UHFFFAOYSA-N
SMILES:
CCC(c1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)C)C(=O)OC
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.136g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.387g/mol
Monoisotopic Mass:
336.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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