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Home > Nitro Compounds > 1012067-92-3
1012067-92-3 | Benzoic acid, 5-[(7-ethoxy-7-oxoheptyl)oxy]-4-methoxy-2-nitro-, ethyl ester
CAS No: 1012067-92-3 Catalog No: AG0003YW MDL No:MFCD16877547
Product Description
Catalog Number:
AG0003YW
Chemical Name:
Benzoic acid, 5-[(7-ethoxy-7-oxoheptyl)oxy]-4-methoxy-2-nitro-, ethyl ester
CAS Number:
1012067-92-3
Molecular Formula:
C19H27NO8
Molecular Weight:
397.4196
MDL Number:
MFCD16877547
IUPAC Name:
ethyl 5-(7-ethoxy-7-oxoheptoxy)-4-methoxy-2-nitrobenzoate
InChI:
InChI=1S/C19H27NO8/c1-4-26-18(21)10-8-6-7-9-11-28-17-12-14(19(22)27-5-2)15(20(23)24)13-16(17)25-3/h12-13H,4-11H2,1-3H3
InChI Key:
QQDZZCLGQWKLFT-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCCCCOc1cc(C(=O)OCC)c(cc1OC)[N+](=O)[O-]
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.174g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
397.424g/mol
Monoisotopic Mass:
397.174g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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