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192448-07-0 | Propanoic acid, 2-methyl-, (2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-4-penten-1-yl ester
CAS No: 192448-07-0 Catalog No: AG002FZ9 MDL No:
Product Description
Catalog Number:
AG002FZ9
Chemical Name:
Propanoic acid, 2-methyl-, (2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-4-penten-1-yl ester
CAS Number:
192448-07-0
Molecular Formula:
C16H20F2O3
Molecular Weight:
298.3250
IUPAC Name:
[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate
InChI:
InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1
InChI Key:
JACXDHBRMMEIGY-LBPRGKRZSA-N
SMILES:
OC[C@H](CC(=C)c1ccc(cc1F)F)COC(=O)C(C)C
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
298.138g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.33g/mol
Monoisotopic Mass:
298.138g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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