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Home > Nitro Compounds > 78904-26-4
78904-26-4 | Benzoic acid, 4-(pentyloxy)-, 4-[2-(4-nitrophenyl)ethenyl]phenyl ester
CAS No: 78904-26-4 Catalog No: AG005D7K MDL No:
Product Description
Catalog Number:
AG005D7K
Chemical Name:
Benzoic acid, 4-(pentyloxy)-, 4-[2-(4-nitrophenyl)ethenyl]phenyl ester
CAS Number:
78904-26-4
Molecular Formula:
C26H25NO5
Molecular Weight:
431.4804
IUPAC Name:
[4-[2-(4-nitrophenyl)ethenyl]phenyl] 4-pentoxybenzoate
InChI:
InChI=1S/C26H25NO5/c1-2-3-4-19-31-24-17-11-22(12-18-24)26(28)32-25-15-9-21(10-16-25)6-5-20-7-13-23(14-8-20)27(29)30/h5-18H,2-4,19H2,1H3
InChI Key:
GRUVZRUTVZUEDG-UHFFFAOYSA-N
SMILES:
CCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C=Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.173g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
431.488g/mol
Monoisotopic Mass:
431.173g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
7.2
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