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114045-03-3 | Benzonitrile, 2-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethoxy-4-methyl-
CAS No: 114045-03-3 Catalog No: AG000AE1 MDL No:
Product Description
Catalog Number:
AG000AE1
Chemical Name:
Benzonitrile, 2-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethoxy-4-methyl-
CAS Number:
114045-03-3
Molecular Formula:
C19H21NO4
Molecular Weight:
327.3743
IUPAC Name:
2-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethoxy-4-methylbenzonitrile
InChI:
InChI=1S/C19H21NO4/c1-12-8-18(23-4)16(11-20)15(19(12)24-5)10-13-9-14(21-2)6-7-17(13)22-3/h6-9H,10H2,1-5H3
InChI Key:
GRRIWLPFYZXNSJ-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)Cc1c(OC)c(C)cc(c1C#N)OC)OC
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.147g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.38g/mol
Monoisotopic Mass:
327.147g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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