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127975-78-4 | [1,1'-Biphenyl]-2,6-dicarboxylic acid, 3-hydroxy-5-methyl-2'-nitro-, 2-methyl 6-(1-methylethyl) ester
CAS No: 127975-78-4 Catalog No: AG000XMO MDL No:
Product Description
Catalog Number:
AG000XMO
Chemical Name:
[1,1'-Biphenyl]-2,6-dicarboxylic acid, 3-hydroxy-5-methyl-2'-nitro-, 2-methyl 6-(1-methylethyl) ester
CAS Number:
127975-78-4
Molecular Formula:
C19H19NO7
Molecular Weight:
373.3567
IUPAC Name:
3-O-methyl 1-O-propan-2-yl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
InChI:
InChI=1S/C19H19NO7/c1-10(2)27-19(23)15-11(3)9-14(21)17(18(22)26-4)16(15)12-7-5-6-8-13(12)20(24)25/h5-10,21H,1-4H3
InChI Key:
XSAOKGZBHYQDNI-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(O)cc(c(c1c1ccccc1[N+](=O)[O-])C(=O)OC(C)C)C
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.116g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
373.361g/mol
Monoisotopic Mass:
373.116g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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