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88421-75-4 | 1,3-Benzenedipropanoic acid, 4,6-dihydroxy-5-nitro-, diethyl ester
CAS No: 88421-75-4 Catalog No: AG004EW3 MDL No:
Product Description
Catalog Number:
AG004EW3
Chemical Name:
1,3-Benzenedipropanoic acid, 4,6-dihydroxy-5-nitro-, diethyl ester
CAS Number:
88421-75-4
Molecular Formula:
C16H21NO8
Molecular Weight:
355.3398
IUPAC Name:
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4-dihydroxy-3-nitrophenyl]propanoate
InChI:
InChI=1S/C16H21NO8/c1-3-24-12(18)7-5-10-9-11(6-8-13(19)25-4-2)16(21)14(15(10)20)17(22)23/h9,20-21H,3-8H2,1-2H3
InChI Key:
IEKLMUXAHJQUHD-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCc1cc(CCC(=O)OCC)c(c(c1O)[N+](=O)[O-])O
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.127g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
355.343g/mol
Monoisotopic Mass:
355.127g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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