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114046-07-0 | Benzoic acid, 4-(4-hexylbenzoyl)-2-methyl-, 4-cyanophenyl ester
CAS No: 114046-07-0 Catalog No: AG000ADR MDL No:
Product Description
Catalog Number:
AG000ADR
Chemical Name:
Benzoic acid, 4-(4-hexylbenzoyl)-2-methyl-, 4-cyanophenyl ester
CAS Number:
114046-07-0
Molecular Formula:
C28H27NO3
Molecular Weight:
425.5189
IUPAC Name:
(4-cyanophenyl) 4-(4-hexylbenzoyl)-2-methylbenzoate
InChI:
InChI=1S/C28H27NO3/c1-3-4-5-6-7-21-8-12-23(13-9-21)27(30)24-14-17-26(20(2)18-24)28(31)32-25-15-10-22(19-29)11-16-25/h8-18H,3-7H2,1-2H3
InChI Key:
JWJNTXWMBUUVBW-UHFFFAOYSA-N
SMILES:
CCCCCCc1ccc(cc1)C(=O)c1ccc(c(c1)C)C(=O)Oc1ccc(cc1)C#N
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.199g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.528g/mol
Monoisotopic Mass:
425.199g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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