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75005-95-7 | Benzoic acid,2-([1,1'-biphenyl]-4-ylcarbonyl)-, 2-ethylhexyl ester
CAS No: 75005-95-7 Catalog No: AG0057CW MDL No:
Product Description
Catalog Number:
AG0057CW
Chemical Name:
Benzoic acid,2-([1,1'-biphenyl]-4-ylcarbonyl)-, 2-ethylhexyl ester
CAS Number:
75005-95-7
Molecular Formula:
C28H30O3
Molecular Weight:
414.5360
IUPAC Name:
2-ethylhexyl 2-(4-phenylbenzoyl)benzoate
InChI:
InChI=1S/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3
InChI Key:
TWAOKHHZKFMFMD-UHFFFAOYSA-N
SMILES:
CCCCC(COC(=O)c1ccccc1C(=O)c1ccc(cc1)c1ccccc1)CC
EC Number:
278-051-5
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.219g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.545g/mol
Monoisotopic Mass:
414.219g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
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