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Home > Nitro Compounds > 1013252-85-1
1013252-85-1 | (2Z)-2-({3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-4,4-dimethyl-3-oxopentanenitrile
CAS No: 1013252-85-1 Catalog No: AG00ITJJ MDL No:MFCD02662242
Product Description
Catalog Number:
AG00ITJJ
Chemical Name:
(2Z)-2-({3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-4,4-dimethyl-3-oxopentanenitrile
CAS Number:
1013252-85-1
Molecular Formula:
C22H22N2O5
Molecular Weight:
394.4205
MDL Number:
MFCD02662242
IUPAC Name:
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
InChI:
InChI=1S/C22H22N2O5/c1-22(2,3)21(25)17(13-23)11-16-7-10-19(20(12-16)28-4)29-14-15-5-8-18(9-6-15)24(26)27/h5-12H,14H2,1-4H3
InChI Key:
QWPZQEOUEMWROR-UHFFFAOYSA-N
SMILES:
N#C/C(=C/c1ccc(c(c1)OC)OCc1ccc(cc1)[N+](=O)[O-])/C(=O)C(C)(C)C
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.153g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.427g/mol
Monoisotopic Mass:
394.153g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.6
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