Home Other Building Blocks Benzeneacetic acid, a-phenyl-a-propyl-

Benzeneacetic acid, a-phenyl-a-propyl-

CAS No.:
841-32-7
Catalog Number:
AG008GX6
Molecular Formula:
C17H18O2
Molecular Weight:
254.3236
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Product Description
Catalog Number:
AG008GX6
Chemical Name:
Benzeneacetic acid, a-phenyl-a-propyl-
CAS Number:
841-32-7
Molecular Formula:
C17H18O2
Molecular Weight:
254.3236
MDL Number:
MFCD00040210
IUPAC Name:
2,2-diphenylpentanoic acid
InChI:
InChI=1S/C17H18O2/c1-2-13-17(16(18)19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,18,19)
InChI Key:
IVYXLCYENQNVHM-UHFFFAOYSA-N
SMILES:
CCCC(c1ccccc1)(c1ccccc1)C(=O)O
EC Number:
212-665-6
NSC Number:
88046
Properties
Complexity:
268  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.131g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
254.329g/mol
Monoisotopic Mass:
254.131g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3  
Literature
Title Journal
Mechanism for covalent binding of rofecoxib to elastin of rat aorta. The Journal of pharmacology and experimental therapeutics 20070301
Properties